FMO DATABASE

FMODB ID: R91Z8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4704441.908823
FMO2-HF: Nuclear repulsion	4577243.102964
FMO2-HF: Total energy	-127198.805859
FMO2-MP2: Total energy	-127569.094417

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.
-3.721	-1.38	0.224	-0.992	-1.573	0.005

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 : 0.021 / q_NPA : -0.006

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	-0.021	-0.022	3.809	-1.443	-0.115	-0.003	-0.541	-0.784	0.001
4	A	710	LEU	0	0.035	0.018	6.365	0.194	0.194	0.000	0.000	0.000	0.000
5	A	711	GLY	0	0.033	0.014	9.133	0.033	0.033	0.000	0.000	0.000	0.000
6	A	712	ARG	1	0.909	0.951	9.747	0.716	0.716	0.000	0.000	0.000	0.000
7	A	713	ILE	0	0.017	0.021	12.014	0.019	0.019	0.000	0.000	0.000	0.000
8	A	714	TYR	0	-0.038	-0.024	12.528	0.058	0.058	0.000	0.000	0.000	0.000
9	A	715	LEU	0	0.061	0.021	14.441	0.040	0.040	0.000	0.000	0.000	0.000
10	A	716	ASP	-1	-0.880	-0.936	17.861	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	717	MET	0	-0.041	-0.024	12.635	0.009	0.009	0.000	0.000	0.000	0.000
12	A	718	LEU	0	0.031	0.020	17.061	0.026	0.026	0.000	0.000	0.000	0.000
13	A	719	ASN	0	-0.017	-0.006	19.434	0.012	0.012	0.000	0.000	0.000	0.000
14	A	720	VAL	0	-0.016	-0.011	20.309	0.006	0.006	0.000	0.000	0.000	0.000
15	A	721	TYR	0	-0.041	-0.032	19.950	0.016	0.016	0.000	0.000	0.000	0.000
16	A	722	LYS	1	0.823	0.910	22.003	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	723	CYS	0	0.041	0.039	25.186	0.001	0.001	0.000	0.000	0.000	0.000
18	A	724	LEU	0	0.000	-0.013	23.175	0.000	0.000	0.000	0.000	0.000	0.000
19	A	725	SER	0	0.027	-0.014	25.871	0.005	0.005	0.000	0.000	0.000	0.000
20	A	726	GLU	-1	-0.926	-0.941	27.579	0.032	0.032	0.000	0.000	0.000	0.000
21	A	727	ASN	0	-0.070	-0.044	29.799	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	728	ILE	0	-0.043	-0.026	26.841	0.000	0.000	0.000	0.000	0.000	0.000
23	A	729	SER	0	-0.003	-0.014	30.838	0.000	0.000	0.000	0.000	0.000	0.000
24	A	730	ALA	0	0.027	0.012	33.183	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	731	ALA	0	-0.010	0.000	34.598	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	732	ILE	0	0.002	0.000	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	733	GLN	0	-0.031	-0.028	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	734	ALA	0	-0.002	0.015	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	735	ASN	0	-0.102	-0.054	39.576	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	736	GLY	0	0.031	0.026	40.322	0.001	0.001	0.000	0.000	0.000	0.000
31	A	737	GLU	-1	-0.789	-0.932	36.373	0.079	0.079	0.000	0.000	0.000	0.000
32	A	738	MET	0	-0.061	-0.021	36.400	0.006	0.006	0.000	0.000	0.000	0.000
33	A	739	VAL	0	0.018	0.020	34.341	0.002	0.002	0.000	0.000	0.000	0.000
34	A	740	THR	0	-0.011	-0.024	32.129	0.003	0.003	0.000	0.000	0.000	0.000
35	A	741	LYS	1	0.933	0.969	31.858	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	742	GLN	0	0.056	0.038	33.639	0.003	0.003	0.000	0.000	0.000	0.000
37	A	743	PRO	0	0.024	0.006	30.526	0.006	0.006	0.000	0.000	0.000	0.000
38	A	744	LEU	0	0.052	0.034	29.029	0.007	0.007	0.000	0.000	0.000	0.000
39	A	745	ILE	0	0.040	0.032	28.717	0.004	0.004	0.000	0.000	0.000	0.000
40	A	746	ARG	1	0.912	0.946	27.631	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	747	SER	0	-0.023	-0.006	24.861	0.016	0.016	0.000	0.000	0.000	0.000
42	A	748	MET	0	0.005	0.007	23.912	0.010	0.010	0.000	0.000	0.000	0.000
43	A	749	ARG	1	0.850	0.902	24.181	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	750	THR	0	-0.034	-0.025	20.403	0.021	0.021	0.000	0.000	0.000	0.000
45	A	751	VAL	0	-0.001	0.006	19.693	0.028	0.028	0.000	0.000	0.000	0.000
46	A	752	LYS	1	0.817	0.925	19.285	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	753	ARG	1	0.801	0.867	19.175	-0.197	-0.197	0.000	0.000	0.000	0.000
48	A	754	GLU	-1	-0.809	-0.914	15.543	0.451	0.451	0.000	0.000	0.000	0.000
49	A	755	THR	0	-0.049	-0.024	14.706	0.064	0.064	0.000	0.000	0.000	0.000
50	A	756	LEU	0	0.020	0.015	14.403	0.040	0.040	0.000	0.000	0.000	0.000
51	A	757	LYS	1	0.857	0.948	13.964	-0.326	-0.326	0.000	0.000	0.000	0.000
52	A	758	LEU	0	-0.006	-0.002	9.980	0.193	0.193	0.000	0.000	0.000	0.000
53	A	759	ILE	0	0.028	0.010	9.523	0.190	0.190	0.000	0.000	0.000	0.000
54	A	760	SER	0	0.009	-0.005	10.496	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	761	GLY	0	0.007	0.020	8.577	0.052	0.052	0.000	0.000	0.000	0.000
56	A	762	TRP	0	-0.027	-0.012	4.953	0.737	0.737	0.000	0.000	0.000	0.000
57	A	763	VAL	0	0.077	0.038	6.555	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	764	SER	0	0.022	0.005	8.812	0.039	0.039	0.000	0.000	0.000	0.000
59	A	765	ARG	1	0.799	0.892	2.984	-4.515	-3.502	0.227	-0.451	-0.789	0.004
60	A	766	SER	0	-0.009	-0.004	5.695	-0.503	-0.503	0.000	0.000	0.000	0.000
61	A	767	ASN	0	-0.030	-0.040	7.751	0.088	0.088	0.000	0.000	0.000	0.000
62	A	768	ASP	-1	-0.806	-0.892	10.234	-0.134	-0.134	0.000	0.000	0.000	0.000
63	A	769	PRO	0	-0.006	-0.014	13.271	0.009	0.009	0.000	0.000	0.000	0.000
64	A	770	GLN	0	-0.023	-0.008	14.961	0.021	0.021	0.000	0.000	0.000	0.000
65	A	771	MET	0	0.019	0.025	11.886	0.010	0.010	0.000	0.000	0.000	0.000
66	A	772	VAL	0	0.002	-0.012	11.472	0.005	0.005	0.000	0.000	0.000	0.000
67	A	773	ALA	0	0.004	-0.004	14.540	0.020	0.020	0.000	0.000	0.000	0.000
68	A	774	GLU	-1	-0.866	-0.924	17.937	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	775	ASN	0	-0.087	-0.048	16.477	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	776	PHE	0	-0.045	-0.039	11.291	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	777	VAL	0	0.033	0.039	16.098	0.029	0.029	0.000	0.000	0.000	0.000
72	A	778	PRO	0	0.080	0.048	18.128	0.012	0.012	0.000	0.000	0.000	0.000
73	A	779	PRO	0	-0.013	-0.005	18.391	0.006	0.006	0.000	0.000	0.000	0.000
74	A	780	LEU	0	0.010	0.004	15.728	0.011	0.011	0.000	0.000	0.000	0.000
75	A	781	LEU	0	-0.004	-0.011	19.281	0.014	0.014	0.000	0.000	0.000	0.000
76	A	782	ASP	-1	-0.810	-0.893	22.405	0.035	0.035	0.000	0.000	0.000	0.000
77	A	783	ALA	0	-0.047	-0.021	21.013	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	784	VAL	0	-0.008	-0.019	19.925	0.005	0.005	0.000	0.000	0.000	0.000
79	A	785	LEU	0	-0.014	0.013	23.312	0.004	0.004	0.000	0.000	0.000	0.000
80	A	786	ILE	0	0.049	0.006	25.896	0.000	0.000	0.000	0.000	0.000	0.000
81	A	787	ASP	-1	-0.765	-0.836	25.736	0.102	0.102	0.000	0.000	0.000	0.000
82	A	788	TYR	0	-0.014	-0.031	25.652	0.001	0.001	0.000	0.000	0.000	0.000
83	A	789	GLN	0	0.009	0.006	27.933	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	790	ARG	1	0.857	0.927	31.028	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	791	ASN	0	-0.040	-0.003	29.775	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	792	VAL	0	0.001	0.011	32.469	0.001	0.001	0.000	0.000	0.000	0.000
87	A	793	PRO	0	0.069	0.014	32.595	0.007	0.007	0.000	0.000	0.000	0.000
88	A	794	ALA	0	0.003	0.022	31.838	0.009	0.009	0.000	0.000	0.000	0.000
89	A	795	ALA	0	-0.059	-0.038	30.157	0.004	0.004	0.000	0.000	0.000	0.000
90	A	796	ARG	1	0.820	0.911	28.062	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	797	GLU	-1	-0.735	-0.854	22.977	0.162	0.162	0.000	0.000	0.000	0.000
92	A	798	PRO	0	0.013	0.017	23.791	0.000	0.000	0.000	0.000	0.000	0.000
93	A	799	GLU	-1	-0.733	-0.860	18.846	0.268	0.268	0.000	0.000	0.000	0.000
94	A	800	VAL	0	0.032	0.038	19.445	0.024	0.024	0.000	0.000	0.000	0.000
95	A	801	LEU	0	0.015	0.014	20.683	0.007	0.007	0.000	0.000	0.000	0.000
96	A	802	SER	0	-0.041	-0.026	18.350	0.019	0.019	0.000	0.000	0.000	0.000
97	A	803	THR	0	0.007	-0.015	15.320	0.017	0.017	0.000	0.000	0.000	0.000
98	A	804	MET	0	-0.007	0.002	16.846	0.004	0.004	0.000	0.000	0.000	0.000
99	A	805	ALA	0	0.036	0.021	19.281	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	806	ILE	0	-0.047	-0.016	12.672	0.015	0.015	0.000	0.000	0.000	0.000
101	A	807	ILE	0	-0.004	-0.017	14.030	0.006	0.006	0.000	0.000	0.000	0.000
102	A	808	VAL	0	0.022	0.016	15.831	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	809	ASN	0	-0.035	-0.042	16.692	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	810	LYS	1	0.747	0.896	9.537	-0.309	-0.309	0.000	0.000	0.000	0.000
105	A	811	LEU	0	-0.055	-0.023	13.796	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	812	GLY	0	0.071	0.029	17.105	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	813	GLY	0	0.028	0.021	20.653	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	814	HIS	0	-0.006	-0.011	18.759	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	815	ILE	0	0.004	-0.002	18.719	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	816	THR	0	0.015	-0.005	22.113	0.007	0.007	0.000	0.000	0.000	0.000
111	A	817	ALA	0	-0.018	-0.010	25.256	0.000	0.000	0.000	0.000	0.000	0.000
112	A	818	GLU	-1	-0.848	-0.918	22.678	0.049	0.049	0.000	0.000	0.000	0.000
113	A	819	ILE	0	-0.035	-0.014	23.679	0.005	0.005	0.000	0.000	0.000	0.000
114	A	820	PRO	0	0.043	0.019	26.785	0.004	0.004	0.000	0.000	0.000	0.000
115	A	821	GLN	0	-0.029	-0.012	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	822	ILE	0	-0.003	-0.008	22.741	0.005	0.005	0.000	0.000	0.000	0.000
117	A	823	PHE	0	0.004	-0.013	26.591	0.007	0.007	0.000	0.000	0.000	0.000
118	A	824	ASP	-1	-0.833	-0.904	29.502	0.062	0.062	0.000	0.000	0.000	0.000
119	A	825	ALA	0	-0.082	-0.025	28.026	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	826	VAL	0	0.012	-0.019	25.390	0.004	0.004	0.000	0.000	0.000	0.000
121	A	827	PHE	0	0.029	0.041	28.711	0.005	0.005	0.000	0.000	0.000	0.000
122	A	828	GLU	-1	-0.809	-0.917	30.692	0.068	0.068	0.000	0.000	0.000	0.000
123	A	829	CYS	0	-0.053	-0.012	31.161	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	830	THR	0	0.026	0.003	28.637	0.003	0.003	0.000	0.000	0.000	0.000
125	A	831	LEU	0	0.003	0.013	31.582	0.001	0.001	0.000	0.000	0.000	0.000
126	A	832	ASN	0	-0.032	-0.026	34.000	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	833	MET	0	-0.049	0.021	30.721	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	834	ILE	0	-0.015	0.000	30.801	0.000	0.000	0.000	0.000	0.000	0.000
129	A	835	ASN	0	0.022	0.019	34.367	0.000	0.000	0.000	0.000	0.000	0.000
130	A	836	LYS	1	0.829	0.909	37.420	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	837	ASP	-1	-0.865	-0.936	38.165	0.078	0.078	0.000	0.000	0.000	0.000
132	A	838	PHE	0	-0.007	0.007	39.352	0.004	0.004	0.000	0.000	0.000	0.000
133	A	839	GLU	-1	-0.763	-0.881	34.352	0.120	0.120	0.000	0.000	0.000	0.000
134	A	840	GLU	-1	-0.891	-0.942	34.513	0.096	0.096	0.000	0.000	0.000	0.000
135	A	841	TYR	0	-0.053	-0.052	31.030	0.004	0.004	0.000	0.000	0.000	0.000
136	A	842	PRO	0	0.048	0.031	30.001	0.006	0.006	0.000	0.000	0.000	0.000
137	A	843	GLU	-1	-0.929	-0.967	22.717	0.257	0.257	0.000	0.000	0.000	0.000
138	A	844	HIS	0	0.002	-0.022	25.890	0.014	0.014	0.000	0.000	0.000	0.000
139	A	845	ARG	1	0.801	0.901	27.507	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	846	THR	0	-0.021	-0.012	24.405	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	847	ASN	0	-0.016	-0.038	22.024	0.012	0.012	0.000	0.000	0.000	0.000
142	A	848	PHE	0	0.001	0.010	23.988	0.003	0.003	0.000	0.000	0.000	0.000
143	A	849	PHE	0	0.017	0.010	26.674	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	850	LEU	0	0.005	0.015	20.806	0.001	0.001	0.000	0.000	0.000	0.000
145	A	851	LEU	0	-0.013	-0.011	22.175	0.004	0.004	0.000	0.000	0.000	0.000
146	A	852	LEU	0	0.005	0.005	23.598	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	853	GLN	0	0.003	-0.008	24.517	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	854	ALA	0	-0.021	0.005	20.765	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	855	VAL	0	0.019	-0.008	22.648	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	856	ASN	0	-0.012	-0.016	25.107	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	857	SER	0	-0.057	-0.043	23.204	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	858	HIS	0	-0.052	-0.020	20.076	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	859	CYS	0	-0.090	-0.027	23.376	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	860	PHE	0	0.041	0.035	25.668	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	861	PRO	0	0.066	0.023	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	862	ALA	0	0.012	0.011	28.444	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	863	PHE	0	-0.053	-0.036	29.276	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	864	LEU	0	-0.031	-0.009	32.910	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	865	ALA	0	-0.044	-0.011	32.542	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	866	ILE	0	-0.023	0.001	31.891	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	867	PRO	0	0.033	0.022	34.630	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	868	PRO	0	0.052	0.011	38.004	0.004	0.004	0.000	0.000	0.000	0.000
163	A	869	THR	0	-0.003	-0.011	40.077	0.001	0.001	0.000	0.000	0.000	0.000
164	A	870	GLN	0	-0.034	-0.028	33.382	0.005	0.005	0.000	0.000	0.000	0.000
165	A	871	PHE	0	0.038	0.012	34.230	0.005	0.005	0.000	0.000	0.000	0.000
166	A	872	LYS	1	0.812	0.899	36.867	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	873	LEU	0	0.045	0.018	37.122	0.002	0.002	0.000	0.000	0.000	0.000
168	A	874	VAL	0	-0.023	-0.003	32.528	0.006	0.006	0.000	0.000	0.000	0.000
169	A	875	LEU	0	0.031	0.032	34.893	0.005	0.005	0.000	0.000	0.000	0.000
170	A	876	ASP	-1	-0.815	-0.888	37.340	0.064	0.064	0.000	0.000	0.000	0.000
171	A	877	SER	0	-0.075	-0.052	33.576	0.005	0.005	0.000	0.000	0.000	0.000
172	A	878	ILE	0	0.009	0.001	32.725	0.005	0.005	0.000	0.000	0.000	0.000
173	A	879	ILE	0	-0.009	-0.015	35.233	0.002	0.002	0.000	0.000	0.000	0.000
174	A	880	TRP	0	-0.040	-0.018	34.428	0.002	0.002	0.000	0.000	0.000	0.000
175	A	881	ALA	0	-0.008	-0.004	33.445	0.001	0.001	0.000	0.000	0.000	0.000
176	A	882	PHE	0	-0.035	-0.022	35.457	0.001	0.001	0.000	0.000	0.000	0.000
177	A	883	LYS	1	0.814	0.917	37.348	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	884	HIS	0	-0.031	-0.005	35.060	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	885	THR	0	0.029	0.007	38.383	0.004	0.004	0.000	0.000	0.000	0.000
180	A	886	MET	0	-0.061	-0.015	32.721	0.003	0.003	0.000	0.000	0.000	0.000
181	A	887	ARG	1	0.998	0.974	35.026	-0.102	-0.102	0.000	0.000	0.000	0.000
182	A	888	ASN	0	-0.028	-0.002	28.281	0.002	0.002	0.000	0.000	0.000	0.000
183	A	889	VAL	0	0.008	0.019	31.185	0.006	0.006	0.000	0.000	0.000	0.000
184	A	890	ALA	0	0.048	0.037	32.483	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	891	ASP	-1	-0.889	-0.965	32.184	0.115	0.115	0.000	0.000	0.000	0.000
186	A	892	THR	0	-0.025	-0.021	27.997	0.005	0.005	0.000	0.000	0.000	0.000
187	A	893	GLY	0	0.036	0.013	30.571	0.000	0.000	0.000	0.000	0.000	0.000
188	A	894	LEU	0	-0.029	-0.011	33.293	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	895	GLN	0	0.004	0.010	27.074	0.005	0.005	0.000	0.000	0.000	0.000
190	A	896	ILE	0	-0.001	0.009	28.244	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	897	LEU	0	0.006	0.007	30.812	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	898	PHE	0	-0.027	-0.022	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	899	THR	0	-0.012	-0.016	28.232	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	900	LEU	0	0.019	0.025	31.680	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	901	LEU	0	-0.017	-0.022	33.215	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	902	GLN	0	-0.020	0.010	33.071	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	903	ASN	0	-0.001	-0.010	29.162	0.001	0.001	0.000	0.000	0.000	0.000
198	A	904	VAL	0	-0.021	-0.017	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	905	ALA	0	-0.023	-0.008	36.631	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	906	GLN	0	-0.031	-0.008	32.905	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	907	GLU	-1	-0.891	-0.933	33.520	0.045	0.045	0.000	0.000	0.000	0.000
202	A	908	GLU	-1	-0.926	-0.970	37.035	0.030	0.030	0.000	0.000	0.000	0.000
203	A	909	ALA	0	-0.063	-0.038	40.087	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	910	ALA	0	-0.014	-0.010	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	911	ALA	0	0.007	0.017	40.274	0.001	0.001	0.000	0.000	0.000	0.000
206	A	912	GLN	0	0.032	-0.005	41.328	0.001	0.001	0.000	0.000	0.000	0.000
207	A	913	SER	0	0.025	0.007	43.135	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	914	PHE	0	0.030	0.030	38.114	0.001	0.001	0.000	0.000	0.000	0.000
209	A	915	TYR	0	0.022	-0.009	40.405	0.000	0.000	0.000	0.000	0.000	0.000
210	A	916	GLN	0	-0.048	-0.055	44.659	0.001	0.001	0.000	0.000	0.000	0.000
211	A	917	THR	0	-0.060	-0.026	44.034	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	918	TYR	0	0.018	-0.008	41.090	0.001	0.001	0.000	0.000	0.000	0.000
213	A	919	PHE	0	0.001	0.012	44.015	0.002	0.002	0.000	0.000	0.000	0.000
214	A	920	CYS	0	0.016	-0.005	45.072	0.001	0.001	0.000	0.000	0.000	0.000
215	A	921	ASP	-1	-0.825	-0.885	44.148	0.055	0.055	0.000	0.000	0.000	0.000
216	A	922	ILE	0	0.041	0.009	39.687	0.002	0.002	0.000	0.000	0.000	0.000
217	A	923	LEU	0	-0.008	0.003	43.214	0.002	0.002	0.000	0.000	0.000	0.000
218	A	924	GLN	0	-0.014	-0.001	45.580	0.000	0.000	0.000	0.000	0.000	0.000
219	A	925	HIS	0	-0.004	-0.001	43.062	0.002	0.002	0.000	0.000	0.000	0.000
220	A	926	ILE	0	0.029	0.026	39.596	0.002	0.002	0.000	0.000	0.000	0.000
221	A	927	PHE	0	0.035	0.003	43.611	0.000	0.000	0.000	0.000	0.000	0.000
222	A	928	SER	0	-0.064	-0.035	45.916	0.000	0.000	0.000	0.000	0.000	0.000
223	A	929	VAL	0	0.016	0.012	41.748	0.000	0.000	0.000	0.000	0.000	0.000
224	A	930	VAL	0	-0.055	-0.032	44.762	0.000	0.000	0.000	0.000	0.000	0.000
225	A	931	THR	0	-0.041	-0.035	46.618	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	932	ASP	-1	-0.886	-0.926	47.031	0.057	0.057	0.000	0.000	0.000	0.000
227	A	933	THR	0	-0.022	-0.015	48.672	0.000	0.000	0.000	0.000	0.000	0.000
228	A	934	SER	0	-0.050	-0.037	47.022	0.001	0.001	0.000	0.000	0.000	0.000
229	A	935	HIS	0	0.001	0.012	40.515	0.005	0.005	0.000	0.000	0.000	0.000
230	A	936	THR	0	-0.017	-0.018	43.675	0.000	0.000	0.000	0.000	0.000	0.000
231	A	937	ALA	0	-0.041	-0.017	39.073	0.002	0.002	0.000	0.000	0.000	0.000
232	A	938	GLY	0	0.102	0.045	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	939	LEU	0	-0.005	0.007	38.758	0.000	0.000	0.000	0.000	0.000	0.000
234	A	940	THR	0	0.002	-0.013	37.800	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	941	MET	0	0.047	0.029	33.609	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	942	HIS	0	0.039	0.019	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	943	ALA	0	0.006	0.004	41.182	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	944	SER	0	-0.003	-0.002	36.896	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	945	ILE	0	0.010	0.003	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	946	LEU	0	-0.013	-0.004	40.123	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	947	ALA	0	-0.005	0.013	43.006	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	948	TYR	0	0.008	-0.009	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	949	MET	0	-0.037	-0.017	42.014	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	950	PHE	0	0.020	-0.009	44.146	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	951	ASN	0	-0.004	-0.002	43.763	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	952	LEU	0	-0.034	-0.015	41.251	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	953	VAL	0	-0.036	-0.015	45.445	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	954	GLU	-1	-0.905	-0.956	49.066	0.033	0.033	0.000	0.000	0.000	0.000
249	A	955	GLU	-1	-0.828	-0.904	45.193	0.036	0.036	0.000	0.000	0.000	0.000
250	A	956	GLY	0	-0.028	-0.011	49.058	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	957	LYS	1	0.827	0.917	43.973	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	958	ILE	0	-0.025	0.011	45.360	0.000	0.000	0.000	0.000	0.000	0.000
253	A	959	SER	0	0.015	0.005	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	960	THR	0	-0.018	0.003	48.121	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	961	SER	0	0.028	0.018	50.916	0.001	0.001	0.000	0.000	0.000	0.000
256	A	962	LEU	0	0.025	0.005	48.071	0.000	0.000	0.000	0.000	0.000	0.000
257	A	963	ASN	0	-0.009	0.007	52.073	0.000	0.000	0.000	0.000	0.000	0.000
258	A	964	PRO	0	0.024	0.003	53.744	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	965	GLY	0	-0.019	0.002	56.526	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	966	ASN	0	-0.053	-0.034	59.139	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	967	PRO	0	0.022	0.037	58.034	0.001	0.001	0.000	0.000	0.000	0.000
262	A	968	VAL	0	-0.017	-0.012	58.989	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	969	ASN	0	0.004	-0.012	57.008	0.001	0.001	0.000	0.000	0.000	0.000
264	A	970	ASN	0	0.051	0.007	51.348	0.000	0.000	0.000	0.000	0.000	0.000
265	A	971	GLN	0	-0.008	0.009	53.312	0.000	0.000	0.000	0.000	0.000	0.000
266	A	972	ILE	0	0.021	0.014	54.761	0.001	0.001	0.000	0.000	0.000	0.000
267	A	973	PHE	0	0.030	0.014	52.900	0.000	0.000	0.000	0.000	0.000	0.000
268	A	974	LEU	0	0.020	0.014	49.687	0.001	0.001	0.000	0.000	0.000	0.000
269	A	975	GLN	0	-0.019	-0.018	53.719	0.000	0.000	0.000	0.000	0.000	0.000
270	A	976	GLU	-1	-0.953	-0.977	56.289	0.028	0.028	0.000	0.000	0.000	0.000
271	A	977	TYR	0	-0.084	-0.046	49.698	0.000	0.000	0.000	0.000	0.000	0.000
272	A	978	VAL	0	0.043	0.016	51.200	0.001	0.001	0.000	0.000	0.000	0.000
273	A	979	ALA	0	0.009	0.003	53.893	0.000	0.000	0.000	0.000	0.000	0.000
274	A	980	ASN	0	0.006	-0.014	57.435	0.000	0.000	0.000	0.000	0.000	0.000
275	A	981	LEU	0	-0.001	0.020	51.189	0.000	0.000	0.000	0.000	0.000	0.000
276	A	982	LEU	0	0.006	0.003	52.650	0.000	0.000	0.000	0.000	0.000	0.000
277	A	983	LYS	1	0.815	0.901	56.026	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	984	SER	0	-0.059	-0.041	56.854	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	985	ALA	0	-0.036	-0.007	54.459	0.000	0.000	0.000	0.000	0.000	0.000
280	A	986	PHE	0	0.013	0.004	53.654	0.000	0.000	0.000	0.000	0.000	0.000
281	A	987	PRO	0	0.006	0.009	59.047	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	988	HIS	0	-0.034	-0.013	60.023	0.000	0.000	0.000	0.000	0.000	0.000
283	A	989	LEU	0	-0.022	0.000	57.757	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	990	GLN	0	0.017	0.010	62.426	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	991	ASP	-1	-0.817	-0.909	63.500	0.029	0.029	0.000	0.000	0.000	0.000
286	A	992	ALA	0	0.028	0.002	62.924	0.001	0.001	0.000	0.000	0.000	0.000
287	A	993	GLN	0	-0.007	-0.012	61.616	0.001	0.001	0.000	0.000	0.000	0.000
288	A	994	VAL	0	0.037	0.039	57.771	0.001	0.001	0.000	0.000	0.000	0.000
289	A	995	LYS	1	0.979	0.987	58.263	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	996	LEU	0	-0.025	-0.002	59.070	0.000	0.000	0.000	0.000	0.000	0.000
291	A	997	PHE	0	0.044	0.022	51.432	0.000	0.000	0.000	0.000	0.000	0.000
292	A	998	VAL	0	0.021	0.002	53.874	0.001	0.001	0.000	0.000	0.000	0.000
293	A	999	THR	0	-0.047	-0.043	54.252	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1000	GLY	0	0.010	0.014	54.536	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1001	LEU	0	-0.038	-0.006	49.364	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1002	PHE	0	-0.026	-0.021	49.903	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1003	SER	0	-0.037	-0.028	51.056	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1004	LEU	0	-0.013	0.001	48.910	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1005	ASN	0	-0.057	-0.033	46.841	0.003	0.003	0.000	0.000	0.000	0.000
300	A	1006	GLN	0	-0.003	-0.005	44.385	0.002	0.002	0.000	0.000	0.000	0.000
301	A	1007	ASP	-1	-0.896	-0.937	44.536	0.049	0.049	0.000	0.000	0.000	0.000
302	A	1008	ILE	0	0.028	0.011	40.007	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1009	PRO	0	-0.061	-0.040	42.017	0.002	0.002	0.000	0.000	0.000	0.000
304	A	1010	ALA	0	0.054	0.030	44.202	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1011	PHE	0	0.020	0.014	45.454	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1012	LYS	1	0.875	0.934	40.665	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	1013	GLU	-1	-0.844	-0.911	45.658	0.058	0.058	0.000	0.000	0.000	0.000
308	A	1014	HIS	0	0.007	0.014	48.559	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	1015	LEU	0	-0.041	-0.024	45.564	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1016	ARG	1	0.819	0.893	44.172	-0.060	-0.060	0.000	0.000	0.000	0.000
311	A	1017	ASP	-1	-0.872	-0.939	49.825	0.043	0.043	0.000	0.000	0.000	0.000
312	A	1018	PHE	0	-0.010	-0.005	52.804	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1019	LEU	0	-0.002	-0.005	48.630	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1020	VAL	0	-0.056	-0.013	52.902	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1021	GLN	0	-0.016	-0.008	55.129	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1022	ILE	0	-0.024	0.002	54.351	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1023	LYS	1	0.937	0.974	53.066	-0.048	-0.048	0.000	0.000	0.000	0.000
318	A	1024	GLU	-1	-0.959	-0.990	56.578	0.038	0.038	0.000	0.000	0.000	0.000
319	A	1025	PHE	0	-0.059	-0.021	59.730	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	1026	ALA	0	-0.017	-0.007	58.946	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1027	GLY	0	-0.066	-0.036	57.317	0.001	0.001	0.000	0.000	0.000	0.000

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