FMO DATABASE

FMODB ID: 6N3MZ

Calculation Name: 1W9C-A-Xray372

Preferred Name: Exportin-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1W9C

Chain ID: A

ChEMBL ID: CHEMBL5661

UniProt ID: O14980

Base Structure: X-ray

Registration Date: 2023-06-21

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4694606.86028
FMO2-HF: Nuclear repulsion	4567410.142832
FMO2-HF: Total energy	-127196.717448
FMO2-MP2: Total energy	-127567.327317

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:707:VAL)

Summations of interaction energy for fragment #1(A:707:VAL)

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.
-4.084	-2.109	0.025	-0.643	-1.357	0.003

Interaction energy analysis for fragmet #1(A:707:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	709	GLN	0	-0.034	-0.027	3.813	-1.480	-0.075	-0.002	-0.457	-0.946	0.002
4	A	710	LEU	0	0.046	0.018	6.000	0.164	0.164	0.000	0.000	0.000	0.000
5	A	711	GLY	0	0.012	0.005	9.106	0.054	0.054	0.000	0.000	0.000	0.000
6	A	712	ARG	1	0.932	0.956	11.101	0.599	0.599	0.000	0.000	0.000	0.000
7	A	713	ILE	0	0.045	0.039	11.856	0.014	0.014	0.000	0.000	0.000	0.000
8	A	714	TYR	0	-0.026	-0.009	12.990	0.064	0.064	0.000	0.000	0.000	0.000
9	A	715	LEU	0	0.062	0.016	14.551	0.038	0.038	0.000	0.000	0.000	0.000
10	A	716	ASP	-1	-0.878	-0.933	17.418	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	717	MET	0	-0.062	-0.040	12.915	0.015	0.015	0.000	0.000	0.000	0.000
12	A	718	LEU	0	0.030	0.019	17.336	0.023	0.023	0.000	0.000	0.000	0.000
13	A	719	ASN	0	-0.006	0.009	19.632	0.009	0.009	0.000	0.000	0.000	0.000
14	A	720	VAL	0	-0.014	-0.009	20.422	0.004	0.004	0.000	0.000	0.000	0.000
15	A	721	TYR	0	0.009	0.010	19.959	0.004	0.004	0.000	0.000	0.000	0.000
16	A	722	LYS	1	0.925	0.960	22.224	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	723	CYS	0	0.025	0.021	25.277	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	724	LEU	0	-0.012	-0.024	23.205	0.000	0.000	0.000	0.000	0.000	0.000
19	A	725	SER	0	-0.014	-0.005	25.238	0.007	0.007	0.000	0.000	0.000	0.000
20	A	726	GLU	-1	-0.939	-0.958	27.656	0.037	0.037	0.000	0.000	0.000	0.000
21	A	727	ASN	0	-0.050	-0.031	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	728	ILE	0	-0.031	-0.016	27.114	0.000	0.000	0.000	0.000	0.000	0.000
23	A	729	SER	0	0.018	0.002	31.300	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	730	ALA	0	0.010	0.020	33.432	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	731	ALA	0	-0.015	-0.006	34.652	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	732	ILE	0	-0.016	-0.007	32.912	0.000	0.000	0.000	0.000	0.000	0.000
27	A	733	GLN	0	-0.093	-0.059	36.914	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	734	ALA	0	-0.006	0.010	39.279	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	735	ASN	0	-0.050	-0.025	39.090	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	736	GLY	0	0.029	0.025	40.304	0.001	0.001	0.000	0.000	0.000	0.000
31	A	737	GLU	-1	-0.830	-0.943	36.667	0.079	0.079	0.000	0.000	0.000	0.000
32	A	738	MET	0	-0.046	0.000	36.453	0.005	0.005	0.000	0.000	0.000	0.000
33	A	739	VAL	0	0.047	0.033	34.507	0.003	0.003	0.000	0.000	0.000	0.000
34	A	740	THR	0	-0.018	-0.038	32.241	0.003	0.003	0.000	0.000	0.000	0.000
35	A	741	LYS	1	0.918	0.958	32.114	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	742	GLN	0	0.021	0.007	33.779	0.003	0.003	0.000	0.000	0.000	0.000
37	A	743	PRO	0	0.024	-0.003	31.033	0.006	0.006	0.000	0.000	0.000	0.000
38	A	744	LEU	0	0.050	0.015	29.393	0.008	0.008	0.000	0.000	0.000	0.000
39	A	745	ILE	0	0.067	0.042	28.968	0.004	0.004	0.000	0.000	0.000	0.000
40	A	746	ARG	1	0.930	0.970	27.978	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	747	SER	0	-0.020	-0.001	25.089	0.017	0.017	0.000	0.000	0.000	0.000
42	A	748	MET	0	-0.001	0.008	24.094	0.010	0.010	0.000	0.000	0.000	0.000
43	A	749	ARG	1	0.834	0.912	24.227	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	750	THR	0	-0.052	-0.025	20.454	0.022	0.022	0.000	0.000	0.000	0.000
45	A	751	VAL	0	0.031	0.024	19.452	0.032	0.032	0.000	0.000	0.000	0.000
46	A	752	LYS	1	0.912	1.005	19.108	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	753	ARG	1	0.949	0.984	19.137	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	754	GLU	-1	-0.873	-0.969	15.895	0.477	0.477	0.000	0.000	0.000	0.000
49	A	755	THR	0	-0.043	-0.042	14.605	0.073	0.073	0.000	0.000	0.000	0.000
50	A	756	LEU	0	0.020	0.019	14.274	0.040	0.040	0.000	0.000	0.000	0.000
51	A	757	LYS	1	0.892	0.969	13.493	-0.395	-0.395	0.000	0.000	0.000	0.000
52	A	758	LEU	0	-0.017	-0.006	9.908	0.208	0.208	0.000	0.000	0.000	0.000
53	A	759	ILE	0	0.036	0.010	9.388	0.182	0.182	0.000	0.000	0.000	0.000
54	A	760	SER	0	0.021	0.009	10.644	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	761	GLY	0	-0.024	-0.011	8.226	0.013	0.013	0.000	0.000	0.000	0.000
56	A	762	TRP	0	-0.026	-0.018	5.424	0.496	0.496	0.000	0.000	0.000	0.000
57	A	763	VAL	0	0.058	0.035	6.871	-0.206	-0.206	0.000	0.000	0.000	0.000
58	A	764	SER	0	-0.019	-0.007	8.438	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	765	ARG	1	0.845	0.916	3.389	-4.300	-3.730	0.027	-0.186	-0.411	0.001
60	A	766	SER	0	-0.001	0.002	5.594	-0.417	-0.417	0.000	0.000	0.000	0.000
61	A	767	ASN	0	-0.079	-0.070	7.945	0.078	0.078	0.000	0.000	0.000	0.000
62	A	768	ASP	-1	-0.815	-0.912	10.591	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	769	PRO	0	-0.002	-0.003	13.586	0.009	0.009	0.000	0.000	0.000	0.000
64	A	770	GLN	0	0.045	0.032	15.308	0.013	0.013	0.000	0.000	0.000	0.000
65	A	771	MET	0	0.029	0.040	12.161	0.013	0.013	0.000	0.000	0.000	0.000
66	A	772	VAL	0	-0.032	-0.023	11.713	0.004	0.004	0.000	0.000	0.000	0.000
67	A	773	ALA	0	-0.002	-0.012	14.784	0.018	0.018	0.000	0.000	0.000	0.000
68	A	774	GLU	-1	-0.890	-0.949	18.119	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	775	ASN	0	-0.062	-0.036	16.682	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	776	PHE	0	-0.046	-0.040	11.431	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	777	VAL	0	0.040	0.022	16.376	0.024	0.024	0.000	0.000	0.000	0.000
72	A	778	PRO	0	0.059	0.044	18.346	0.011	0.011	0.000	0.000	0.000	0.000
73	A	779	PRO	0	-0.022	-0.013	18.528	0.006	0.006	0.000	0.000	0.000	0.000
74	A	780	LEU	0	0.002	0.010	16.057	0.010	0.010	0.000	0.000	0.000	0.000
75	A	781	LEU	0	-0.008	-0.020	19.399	0.014	0.014	0.000	0.000	0.000	0.000
76	A	782	ASP	-1	-0.872	-0.930	22.457	0.039	0.039	0.000	0.000	0.000	0.000
77	A	783	ALA	0	-0.052	-0.029	21.294	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	784	VAL	0	-0.021	-0.025	20.191	0.006	0.006	0.000	0.000	0.000	0.000
79	A	785	LEU	0	-0.005	0.015	23.441	0.004	0.004	0.000	0.000	0.000	0.000
80	A	786	ILE	0	0.034	0.002	26.024	0.001	0.001	0.000	0.000	0.000	0.000
81	A	787	ASP	-1	-0.899	-0.954	26.458	0.097	0.097	0.000	0.000	0.000	0.000
82	A	788	TYR	0	0.018	0.005	25.724	0.004	0.004	0.000	0.000	0.000	0.000
83	A	789	GLN	0	0.030	0.010	28.099	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	790	ARG	1	0.883	0.945	31.243	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	791	ASN	0	-0.023	0.001	30.286	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	792	VAL	0	0.013	0.014	32.968	0.002	0.002	0.000	0.000	0.000	0.000
87	A	793	PRO	0	0.075	0.014	32.533	0.006	0.006	0.000	0.000	0.000	0.000
88	A	794	ALA	0	0.039	0.031	31.401	0.009	0.009	0.000	0.000	0.000	0.000
89	A	795	ALA	0	-0.086	-0.057	30.309	0.006	0.006	0.000	0.000	0.000	0.000
90	A	796	ARG	1	0.819	0.910	27.910	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	797	GLU	-1	-0.818	-0.908	22.874	0.171	0.171	0.000	0.000	0.000	0.000
92	A	798	PRO	0	0.048	0.034	23.412	0.000	0.000	0.000	0.000	0.000	0.000
93	A	799	GLU	-1	-0.801	-0.923	18.402	0.281	0.281	0.000	0.000	0.000	0.000
94	A	800	VAL	0	0.002	0.017	19.068	0.026	0.026	0.000	0.000	0.000	0.000
95	A	801	LEU	0	0.004	0.008	20.894	0.001	0.001	0.000	0.000	0.000	0.000
96	A	802	SER	0	0.029	0.008	17.851	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	803	THR	0	-0.041	-0.039	15.368	0.048	0.048	0.000	0.000	0.000	0.000
98	A	804	MET	0	-0.021	0.002	16.773	0.003	0.003	0.000	0.000	0.000	0.000
99	A	805	ALA	0	0.036	0.018	19.009	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	806	ILE	0	-0.057	-0.025	12.540	0.014	0.014	0.000	0.000	0.000	0.000
101	A	807	ILE	0	-0.005	-0.005	14.484	0.005	0.005	0.000	0.000	0.000	0.000
102	A	808	VAL	0	0.032	0.018	15.934	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	809	ASN	0	-0.013	-0.019	16.365	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	810	LYS	1	0.790	0.935	9.862	-0.287	-0.287	0.000	0.000	0.000	0.000
105	A	811	LEU	0	-0.050	-0.025	14.371	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	812	GLY	0	0.062	0.029	17.174	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	813	GLY	0	0.020	-0.006	20.563	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	814	HIS	0	-0.016	-0.019	18.832	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	815	ILE	0	0.019	0.009	18.908	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	816	THR	0	0.018	0.010	22.250	0.007	0.007	0.000	0.000	0.000	0.000
111	A	817	ALA	0	-0.019	-0.019	25.380	0.002	0.002	0.000	0.000	0.000	0.000
112	A	818	GLU	-1	-0.886	-0.948	22.689	0.052	0.052	0.000	0.000	0.000	0.000
113	A	819	ILE	0	-0.033	-0.014	23.567	0.006	0.006	0.000	0.000	0.000	0.000
114	A	820	PRO	0	0.018	0.010	26.611	0.004	0.004	0.000	0.000	0.000	0.000
115	A	821	GLN	0	0.036	0.027	26.121	0.001	0.001	0.000	0.000	0.000	0.000
116	A	822	ILE	0	0.001	-0.006	22.742	0.005	0.005	0.000	0.000	0.000	0.000
117	A	823	PHE	0	-0.018	-0.021	26.676	0.008	0.008	0.000	0.000	0.000	0.000
118	A	824	ASP	-1	-0.878	-0.939	29.412	0.064	0.064	0.000	0.000	0.000	0.000
119	A	825	ALA	0	-0.086	-0.023	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	826	VAL	0	0.015	-0.014	25.698	0.003	0.003	0.000	0.000	0.000	0.000
121	A	827	PHE	0	0.022	0.040	28.956	0.005	0.005	0.000	0.000	0.000	0.000
122	A	828	GLU	-1	-0.842	-0.936	30.920	0.070	0.070	0.000	0.000	0.000	0.000
123	A	829	CYS	0	-0.070	-0.018	31.160	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	830	THR	0	0.008	-0.040	28.403	0.004	0.004	0.000	0.000	0.000	0.000
125	A	831	LEU	0	0.020	0.031	31.416	0.002	0.002	0.000	0.000	0.000	0.000
126	A	832	ASN	0	-0.049	-0.032	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	833	MET	0	-0.042	0.012	30.790	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	834	ILE	0	0.011	0.012	30.832	0.002	0.002	0.000	0.000	0.000	0.000
129	A	835	ASN	0	0.007	0.019	34.257	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	836	LYS	1	0.836	0.911	37.291	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	837	ASP	-1	-0.881	-0.951	38.472	0.079	0.079	0.000	0.000	0.000	0.000
132	A	838	PHE	0	-0.015	0.010	38.875	0.004	0.004	0.000	0.000	0.000	0.000
133	A	839	GLU	-1	-0.816	-0.917	34.750	0.118	0.118	0.000	0.000	0.000	0.000
134	A	840	GLU	-1	-0.988	-0.996	34.889	0.097	0.097	0.000	0.000	0.000	0.000
135	A	841	TYR	0	-0.012	-0.027	30.761	0.003	0.003	0.000	0.000	0.000	0.000
136	A	842	PRO	0	0.037	-0.004	29.462	0.005	0.005	0.000	0.000	0.000	0.000
137	A	843	GLU	-1	-0.932	-0.969	22.692	0.261	0.261	0.000	0.000	0.000	0.000
138	A	844	HIS	0	0.023	0.000	25.405	0.016	0.016	0.000	0.000	0.000	0.000
139	A	845	ARG	1	0.898	0.990	27.113	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	846	THR	0	-0.023	-0.015	23.604	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	847	ASN	0	-0.016	-0.050	21.625	0.012	0.012	0.000	0.000	0.000	0.000
142	A	848	PHE	0	-0.022	0.005	23.710	0.002	0.002	0.000	0.000	0.000	0.000
143	A	849	PHE	0	0.023	0.001	26.276	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	850	LEU	0	-0.007	0.018	20.114	0.003	0.003	0.000	0.000	0.000	0.000
145	A	851	LEU	0	-0.010	-0.012	22.171	0.004	0.004	0.000	0.000	0.000	0.000
146	A	852	LEU	0	-0.001	-0.001	23.372	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	853	GLN	0	-0.004	-0.003	24.065	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	854	ALA	0	0.000	0.004	20.744	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	855	VAL	0	-0.001	-0.009	22.638	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	856	ASN	0	-0.012	-0.016	25.027	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	857	SER	0	-0.036	-0.015	23.252	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	858	HIS	0	-0.032	-0.009	20.097	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	859	CYS	0	-0.098	-0.029	23.348	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	860	PHE	0	0.078	0.048	25.604	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	861	PRO	0	0.065	0.022	28.214	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	862	ALA	0	0.018	0.006	28.239	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	863	PHE	0	-0.044	-0.031	29.493	0.000	0.000	0.000	0.000	0.000	0.000
158	A	864	LEU	0	-0.038	-0.014	32.598	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	865	ALA	0	-0.056	-0.015	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	866	ILE	0	-0.033	-0.001	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	867	PRO	0	0.025	0.020	34.788	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	868	PRO	0	0.081	0.028	38.040	0.004	0.004	0.000	0.000	0.000	0.000
163	A	869	THR	0	-0.031	-0.024	39.917	0.003	0.003	0.000	0.000	0.000	0.000
164	A	870	GLN	0	0.050	0.013	33.843	0.002	0.002	0.000	0.000	0.000	0.000
165	A	871	PHE	0	0.026	0.008	34.042	0.005	0.005	0.000	0.000	0.000	0.000
166	A	872	LYS	1	0.912	0.971	36.593	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	873	LEU	0	0.031	0.019	36.495	0.002	0.002	0.000	0.000	0.000	0.000
168	A	874	VAL	0	-0.033	-0.003	32.430	0.006	0.006	0.000	0.000	0.000	0.000
169	A	875	LEU	0	0.028	0.009	34.659	0.005	0.005	0.000	0.000	0.000	0.000
170	A	876	ASP	-1	-0.872	-0.930	37.088	0.067	0.067	0.000	0.000	0.000	0.000
171	A	877	SER	0	-0.081	-0.044	33.497	0.004	0.004	0.000	0.000	0.000	0.000
172	A	878	ILE	0	0.020	0.006	32.582	0.005	0.005	0.000	0.000	0.000	0.000
173	A	879	ILE	0	-0.016	-0.015	34.928	0.002	0.002	0.000	0.000	0.000	0.000
174	A	880	TRP	0	-0.022	-0.013	33.494	0.003	0.003	0.000	0.000	0.000	0.000
175	A	881	ALA	0	0.020	0.003	33.242	0.001	0.001	0.000	0.000	0.000	0.000
176	A	882	PHE	0	-0.083	-0.024	35.304	0.002	0.002	0.000	0.000	0.000	0.000
177	A	883	LYS	1	0.908	0.969	36.961	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	884	HIS	0	-0.029	-0.002	35.363	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	885	THR	0	0.042	0.012	38.278	0.003	0.003	0.000	0.000	0.000	0.000
180	A	886	MET	0	-0.084	-0.018	33.323	0.004	0.004	0.000	0.000	0.000	0.000
181	A	887	ARG	1	1.006	0.974	34.662	-0.107	-0.107	0.000	0.000	0.000	0.000
182	A	888	ASN	0	-0.025	-0.009	28.854	0.005	0.005	0.000	0.000	0.000	0.000
183	A	889	VAL	0	-0.003	0.007	30.883	0.006	0.006	0.000	0.000	0.000	0.000
184	A	890	ALA	0	0.071	0.032	32.092	0.001	0.001	0.000	0.000	0.000	0.000
185	A	891	ASP	-1	-0.923	-0.978	31.667	0.119	0.119	0.000	0.000	0.000	0.000
186	A	892	THR	0	-0.014	0.000	27.369	0.006	0.006	0.000	0.000	0.000	0.000
187	A	893	GLY	0	0.033	0.015	29.989	0.000	0.000	0.000	0.000	0.000	0.000
188	A	894	LEU	0	-0.009	-0.005	32.766	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	895	GLN	0	-0.017	0.000	26.605	0.003	0.003	0.000	0.000	0.000	0.000
190	A	896	ILE	0	-0.028	-0.019	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	897	LEU	0	0.004	0.001	30.643	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	898	PHE	0	-0.025	-0.012	32.576	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	899	THR	0	0.001	-0.004	28.035	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	900	LEU	0	0.021	0.028	31.375	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	901	LEU	0	-0.030	-0.017	32.921	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	902	GLN	0	-0.031	-0.012	32.618	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	903	ASN	0	-0.007	-0.015	29.385	0.001	0.001	0.000	0.000	0.000	0.000
198	A	904	VAL	0	-0.004	0.000	32.984	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	905	ALA	0	-0.055	-0.025	36.325	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	906	GLN	0	-0.009	0.004	32.674	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	907	GLU	-1	-0.944	-0.957	33.929	0.044	0.044	0.000	0.000	0.000	0.000
202	A	908	GLU	-1	-0.947	-0.975	37.152	0.032	0.032	0.000	0.000	0.000	0.000
203	A	909	ALA	0	-0.059	-0.023	39.675	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	910	ALA	0	0.007	-0.009	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	911	ALA	0	-0.002	0.006	40.265	0.001	0.001	0.000	0.000	0.000	0.000
206	A	912	GLN	0	0.051	0.006	41.245	0.001	0.001	0.000	0.000	0.000	0.000
207	A	913	SER	0	0.044	0.015	43.081	0.000	0.000	0.000	0.000	0.000	0.000
208	A	914	PHE	0	0.042	0.038	38.279	0.001	0.001	0.000	0.000	0.000	0.000
209	A	915	TYR	0	-0.006	-0.002	40.409	0.000	0.000	0.000	0.000	0.000	0.000
210	A	916	GLN	0	-0.054	-0.048	44.480	0.001	0.001	0.000	0.000	0.000	0.000
211	A	917	THR	0	-0.055	-0.017	43.894	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	918	TYR	0	0.027	-0.025	41.100	0.001	0.001	0.000	0.000	0.000	0.000
213	A	919	PHE	0	-0.022	0.014	43.813	0.002	0.002	0.000	0.000	0.000	0.000
214	A	920	CYS	0	0.014	-0.010	44.834	0.001	0.001	0.000	0.000	0.000	0.000
215	A	921	ASP	-1	-0.867	-0.926	44.327	0.053	0.053	0.000	0.000	0.000	0.000
216	A	922	ILE	0	0.015	0.002	39.644	0.002	0.002	0.000	0.000	0.000	0.000
217	A	923	LEU	0	-0.019	-0.005	43.071	0.002	0.002	0.000	0.000	0.000	0.000
218	A	924	GLN	0	0.002	0.001	45.531	0.001	0.001	0.000	0.000	0.000	0.000
219	A	925	HIS	0	0.029	0.004	42.977	0.002	0.002	0.000	0.000	0.000	0.000
220	A	926	ILE	0	0.018	0.040	39.772	0.002	0.002	0.000	0.000	0.000	0.000
221	A	927	PHE	0	0.029	-0.005	43.513	0.001	0.001	0.000	0.000	0.000	0.000
222	A	928	SER	0	-0.116	-0.076	45.541	0.000	0.000	0.000	0.000	0.000	0.000
223	A	929	VAL	0	0.030	0.005	41.468	0.000	0.000	0.000	0.000	0.000	0.000
224	A	930	VAL	0	-0.070	-0.030	44.225	0.001	0.001	0.000	0.000	0.000	0.000
225	A	931	THR	0	-0.033	-0.015	46.144	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	932	ASP	-1	-0.973	-0.970	46.548	0.060	0.060	0.000	0.000	0.000	0.000
227	A	933	THR	0	-0.011	-0.016	47.975	0.000	0.000	0.000	0.000	0.000	0.000
228	A	934	SER	0	-0.072	-0.030	46.918	0.001	0.001	0.000	0.000	0.000	0.000
229	A	935	HIS	0	0.120	0.035	40.506	0.005	0.005	0.000	0.000	0.000	0.000
230	A	936	THR	0	-0.056	-0.008	43.065	0.001	0.001	0.000	0.000	0.000	0.000
231	A	937	ALA	0	-0.018	-0.010	38.897	0.002	0.002	0.000	0.000	0.000	0.000
232	A	938	GLY	0	0.086	0.035	37.620	0.000	0.000	0.000	0.000	0.000	0.000
233	A	939	LEU	0	0.016	0.014	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	940	THR	0	-0.066	-0.050	37.668	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	941	MET	0	0.065	0.031	33.233	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	942	HIS	0	0.068	0.049	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	943	ALA	0	0.014	0.011	40.820	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	944	SER	0	-0.023	0.000	36.454	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	945	ILE	0	0.030	0.008	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	946	LEU	0	-0.017	-0.011	39.755	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	947	ALA	0	0.001	0.011	42.351	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	948	TYR	0	0.031	0.010	38.324	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	949	MET	0	-0.035	-0.026	41.639	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	950	PHE	0	0.001	-0.015	43.666	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	951	ASN	0	0.037	0.011	44.032	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	952	LEU	0	-0.056	-0.019	41.316	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	953	VAL	0	-0.055	-0.021	45.287	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	954	GLU	-1	-0.906	-0.956	48.844	0.035	0.035	0.000	0.000	0.000	0.000
249	A	955	GLU	-1	-0.958	-0.973	45.009	0.038	0.038	0.000	0.000	0.000	0.000
250	A	956	GLY	0	-0.055	-0.020	48.846	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	957	LYS	1	0.939	0.970	43.244	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	958	ILE	0	-0.040	-0.013	45.609	0.000	0.000	0.000	0.000	0.000	0.000
253	A	959	SER	0	-0.002	-0.003	47.586	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	960	THR	0	-0.018	0.004	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	961	SER	0	0.033	0.012	50.823	0.001	0.001	0.000	0.000	0.000	0.000
256	A	962	LEU	0	0.022	-0.006	48.143	0.000	0.000	0.000	0.000	0.000	0.000
257	A	963	ASN	0	0.008	0.022	51.719	0.000	0.000	0.000	0.000	0.000	0.000
258	A	964	PRO	0	0.018	0.004	53.448	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	965	GLY	0	0.018	0.012	56.222	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	966	ASN	0	-0.085	-0.040	59.088	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	967	PRO	0	-0.005	-0.006	57.991	0.001	0.001	0.000	0.000	0.000	0.000
262	A	968	VAL	0	0.040	0.038	58.369	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	969	ASN	0	-0.033	-0.018	56.849	0.001	0.001	0.000	0.000	0.000	0.000
264	A	970	ASN	0	0.073	0.024	51.282	0.000	0.000	0.000	0.000	0.000	0.000
265	A	971	GLN	0	0.043	0.028	53.237	0.001	0.001	0.000	0.000	0.000	0.000
266	A	972	ILE	0	0.030	0.015	54.756	0.001	0.001	0.000	0.000	0.000	0.000
267	A	973	PHE	0	0.016	0.002	52.371	0.000	0.000	0.000	0.000	0.000	0.000
268	A	974	LEU	0	0.014	0.003	49.440	0.001	0.001	0.000	0.000	0.000	0.000
269	A	975	GLN	0	-0.018	-0.018	53.699	0.000	0.000	0.000	0.000	0.000	0.000
270	A	976	GLU	-1	-0.928	-0.967	56.041	0.029	0.029	0.000	0.000	0.000	0.000
271	A	977	TYR	0	-0.054	-0.015	50.032	0.000	0.000	0.000	0.000	0.000	0.000
272	A	978	VAL	0	0.049	0.009	51.055	0.001	0.001	0.000	0.000	0.000	0.000
273	A	979	ALA	0	0.007	0.002	53.733	0.001	0.001	0.000	0.000	0.000	0.000
274	A	980	ASN	0	-0.005	-0.017	57.197	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	981	LEU	0	-0.022	0.016	50.718	0.000	0.000	0.000	0.000	0.000	0.000
276	A	982	LEU	0	0.021	0.007	52.367	0.001	0.001	0.000	0.000	0.000	0.000
277	A	983	LYS	1	0.900	0.957	55.822	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	984	SER	0	-0.067	-0.042	56.856	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	985	ALA	0	-0.035	-0.008	54.287	0.000	0.000	0.000	0.000	0.000	0.000
280	A	986	PHE	0	-0.019	-0.017	53.534	0.000	0.000	0.000	0.000	0.000	0.000
281	A	987	PRO	0	0.025	0.024	58.850	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	988	HIS	0	-0.034	-0.020	59.824	0.000	0.000	0.000	0.000	0.000	0.000
283	A	989	LEU	0	-0.030	0.000	57.303	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	990	GLN	0	0.009	0.000	62.047	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	991	ASP	-1	-0.881	-0.953	63.047	0.030	0.030	0.000	0.000	0.000	0.000
286	A	992	ALA	0	0.023	-0.007	62.951	0.001	0.001	0.000	0.000	0.000	0.000
287	A	993	GLN	0	-0.009	-0.011	61.511	0.001	0.001	0.000	0.000	0.000	0.000
288	A	994	VAL	0	0.040	0.045	57.743	0.001	0.001	0.000	0.000	0.000	0.000
289	A	995	LYS	1	0.969	0.979	58.054	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	996	LEU	0	-0.017	-0.012	58.800	0.000	0.000	0.000	0.000	0.000	0.000
291	A	997	PHE	0	0.037	0.029	50.879	0.000	0.000	0.000	0.000	0.000	0.000
292	A	998	VAL	0	0.031	0.009	53.954	0.001	0.001	0.000	0.000	0.000	0.000
293	A	999	THR	0	-0.032	-0.013	54.006	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1000	GLY	0	0.022	0.001	54.220	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1001	LEU	0	-0.031	0.001	49.152	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1002	PHE	0	-0.014	-0.023	49.520	0.002	0.002	0.000	0.000	0.000	0.000
297	A	1003	SER	0	-0.035	-0.004	50.983	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1004	LEU	0	-0.010	-0.006	49.061	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1005	ASN	0	-0.086	-0.030	46.549	0.003	0.003	0.000	0.000	0.000	0.000
300	A	1006	GLN	0	0.016	0.005	44.541	0.001	0.001	0.000	0.000	0.000	0.000
301	A	1007	ASP	-1	-0.882	-0.926	44.756	0.049	0.049	0.000	0.000	0.000	0.000
302	A	1008	ILE	0	0.017	0.003	39.956	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1009	PRO	0	-0.050	-0.033	41.819	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1010	ALA	0	0.080	0.048	44.074	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1011	PHE	0	0.005	0.005	45.052	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1012	LYS	1	0.888	0.932	40.099	-0.071	-0.071	0.000	0.000	0.000	0.000
307	A	1013	GLU	-1	-0.927	-0.974	45.505	0.056	0.056	0.000	0.000	0.000	0.000
308	A	1014	HIS	0	0.010	0.017	48.483	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1015	LEU	0	-0.042	-0.030	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1016	ARG	1	0.888	0.939	43.795	-0.061	-0.061	0.000	0.000	0.000	0.000
311	A	1017	ASP	-1	-0.873	-0.939	49.457	0.044	0.044	0.000	0.000	0.000	0.000
312	A	1018	PHE	0	-0.008	-0.009	52.474	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1019	LEU	0	-0.031	-0.012	48.037	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1020	VAL	0	-0.046	-0.013	52.638	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1021	GLN	0	-0.046	-0.003	54.998	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1022	ILE	0	-0.002	-0.015	54.181	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1023	LYS	1	0.962	0.985	52.222	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	1024	GLU	-1	-0.945	-0.972	56.222	0.039	0.039	0.000	0.000	0.000	0.000
319	A	1025	PHE	0	-0.077	-0.028	59.205	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	1026	ALA	0	-0.015	-0.002	58.124	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1027	GLY	0	-0.053	-0.032	57.166	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:707:VAL)