FMO DATABASE

FMODB ID: 8K36Y

Calculation Name: 1W9C-A-Xray549

Preferred Name: Exportin-1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W9C

Chain ID: A

ChEMBL ID: CHEMBL5661

UniProt ID: O14980

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4699638.366184
FMO2-HF: Nuclear repulsion	4572440.279761
FMO2-HF: Total energy	-127198.086423
FMO2-MP2: Total energy	-127568.279092

3D Structure Molmil

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.
-39.467	-36.551	0.05	-1.298	-1.669	-0.007

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 : 1 / q_Mulliken : 0.876 / q_NPA : 0.922

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	-0.022	-0.019	3.209	-5.737	-3.308	0.030	-1.156	-1.303	-0.006
59	A	765	ARG	1	0.799	0.893	3.158	46.006	46.493	0.020	-0.142	-0.366	-0.001
4	A	710	LEU	0	0.057	0.031	5.726	3.964	3.964	0.000	0.000	0.000	0.000
5	A	711	GLY	0	0.020	0.010	8.834	2.927	2.927	0.000	0.000	0.000	0.000
6	A	712	ARG	1	0.915	0.954	10.868	27.153	27.153	0.000	0.000	0.000	0.000
7	A	713	ILE	0	0.036	0.028	11.817	0.930	0.930	0.000	0.000	0.000	0.000
8	A	714	TYR	0	-0.050	-0.032	12.470	0.199	0.199	0.000	0.000	0.000	0.000
9	A	715	LEU	0	0.069	0.025	14.176	0.661	0.661	0.000	0.000	0.000	0.000
10	A	716	ASP	-1	-0.876	-0.932	17.495	-16.151	-16.151	0.000	0.000	0.000	0.000
11	A	717	MET	0	-0.056	-0.033	12.403	-0.134	-0.134	0.000	0.000	0.000	0.000
12	A	718	LEU	0	0.034	0.021	16.891	0.665	0.665	0.000	0.000	0.000	0.000
13	A	719	ASN	0	-0.009	0.001	19.256	1.122	1.122	0.000	0.000	0.000	0.000
14	A	720	VAL	0	-0.014	-0.010	20.126	0.695	0.695	0.000	0.000	0.000	0.000
15	A	721	TYR	0	0.023	0.019	19.750	0.665	0.665	0.000	0.000	0.000	0.000
16	A	722	LYS	1	0.869	0.955	21.897	12.668	12.668	0.000	0.000	0.000	0.000
17	A	723	CYS	0	0.058	0.034	25.099	0.596	0.596	0.000	0.000	0.000	0.000
18	A	724	LEU	0	-0.001	-0.014	23.009	0.515	0.515	0.000	0.000	0.000	0.000
19	A	725	SER	0	-0.001	-0.010	24.960	0.271	0.271	0.000	0.000	0.000	0.000
20	A	726	GLU	-1	-0.940	-0.946	27.422	-10.315	-10.315	0.000	0.000	0.000	0.000
21	A	727	ASN	0	-0.065	-0.043	29.502	0.648	0.648	0.000	0.000	0.000	0.000
22	A	728	ILE	0	-0.038	-0.022	26.626	0.329	0.329	0.000	0.000	0.000	0.000
23	A	729	SER	0	0.018	-0.005	30.841	0.329	0.329	0.000	0.000	0.000	0.000
24	A	730	ALA	0	0.017	0.010	33.170	0.321	0.321	0.000	0.000	0.000	0.000
25	A	731	ALA	0	-0.005	-0.002	34.241	0.302	0.302	0.000	0.000	0.000	0.000
26	A	732	ILE	0	-0.009	-0.005	32.715	0.272	0.272	0.000	0.000	0.000	0.000
27	A	733	GLN	0	-0.034	-0.024	36.720	0.250	0.250	0.000	0.000	0.000	0.000
28	A	734	ALA	0	-0.018	0.012	39.076	0.233	0.233	0.000	0.000	0.000	0.000
29	A	735	ASN	0	-0.085	-0.050	39.026	0.361	0.361	0.000	0.000	0.000	0.000
30	A	736	GLY	0	0.035	0.028	40.081	0.082	0.082	0.000	0.000	0.000	0.000
31	A	737	GLU	-1	-0.830	-0.947	36.541	-8.873	-8.873	0.000	0.000	0.000	0.000
32	A	738	MET	0	-0.051	-0.016	36.138	-0.248	-0.248	0.000	0.000	0.000	0.000
33	A	739	VAL	0	0.015	0.017	34.067	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	740	THR	0	-0.003	-0.020	31.864	-0.257	-0.257	0.000	0.000	0.000	0.000
35	A	741	LYS	1	0.925	0.965	31.665	8.130	8.130	0.000	0.000	0.000	0.000
36	A	742	GLN	0	0.055	0.036	33.368	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	743	PRO	0	0.025	0.004	30.454	-0.351	-0.351	0.000	0.000	0.000	0.000
38	A	744	LEU	0	0.049	0.033	28.902	-0.446	-0.446	0.000	0.000	0.000	0.000
39	A	745	ILE	0	0.046	0.032	28.590	-0.415	-0.415	0.000	0.000	0.000	0.000
40	A	746	ARG	1	0.921	0.954	27.598	10.018	10.018	0.000	0.000	0.000	0.000
41	A	747	SER	0	-0.024	-0.008	24.765	-0.602	-0.602	0.000	0.000	0.000	0.000
42	A	748	MET	0	0.004	0.006	23.799	-0.631	-0.631	0.000	0.000	0.000	0.000
43	A	749	ARG	1	0.840	0.890	23.752	11.132	11.132	0.000	0.000	0.000	0.000
44	A	750	THR	0	-0.042	-0.026	20.306	-0.476	-0.476	0.000	0.000	0.000	0.000
45	A	751	VAL	0	-0.004	0.003	19.493	-0.897	-0.897	0.000	0.000	0.000	0.000
46	A	752	LYS	1	0.862	0.949	18.946	11.792	11.792	0.000	0.000	0.000	0.000
47	A	753	ARG	1	0.909	0.967	18.554	13.453	13.453	0.000	0.000	0.000	0.000
48	A	754	GLU	-1	-0.808	-0.912	15.360	-19.477	-19.477	0.000	0.000	0.000	0.000
49	A	755	THR	0	-0.037	-0.022	14.196	-2.108	-2.108	0.000	0.000	0.000	0.000
50	A	756	LEU	0	0.021	0.017	14.167	-1.565	-1.565	0.000	0.000	0.000	0.000
51	A	757	LYS	1	0.852	0.931	13.137	16.885	16.885	0.000	0.000	0.000	0.000
52	A	758	LEU	0	-0.017	-0.007	9.658	-2.853	-2.853	0.000	0.000	0.000	0.000
53	A	759	ILE	0	0.026	0.008	9.324	-3.995	-3.995	0.000	0.000	0.000	0.000
54	A	760	SER	0	0.046	0.023	10.470	-1.322	-1.322	0.000	0.000	0.000	0.000
55	A	761	GLY	0	-0.008	0.007	8.117	-0.991	-0.991	0.000	0.000	0.000	0.000
56	A	762	TRP	0	-0.056	-0.032	4.827	-4.859	-4.859	0.000	0.000	0.000	0.000
57	A	763	VAL	0	0.076	0.041	6.660	-2.629	-2.629	0.000	0.000	0.000	0.000
58	A	764	SER	0	0.041	0.018	8.738	-1.101	-1.101	0.000	0.000	0.000	0.000
60	A	766	SER	0	-0.006	-0.005	5.730	-4.160	-4.160	0.000	0.000	0.000	0.000
61	A	767	ASN	0	-0.043	-0.049	7.886	1.449	1.449	0.000	0.000	0.000	0.000
62	A	768	ASP	-1	-0.803	-0.890	10.392	-18.205	-18.205	0.000	0.000	0.000	0.000
63	A	769	PRO	0	0.000	-0.007	13.306	-0.304	-0.304	0.000	0.000	0.000	0.000
64	A	770	GLN	0	-0.001	0.000	15.156	0.627	0.627	0.000	0.000	0.000	0.000
65	A	771	MET	0	-0.001	0.021	11.529	0.169	0.169	0.000	0.000	0.000	0.000
66	A	772	VAL	0	-0.004	-0.018	11.460	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	773	ALA	0	0.007	-0.003	14.461	0.357	0.357	0.000	0.000	0.000	0.000
68	A	774	GLU	-1	-0.856	-0.916	17.931	-13.660	-13.660	0.000	0.000	0.000	0.000
69	A	775	ASN	0	-0.081	-0.049	16.263	0.934	0.934	0.000	0.000	0.000	0.000
70	A	776	PHE	0	-0.048	-0.040	11.109	-0.405	-0.405	0.000	0.000	0.000	0.000
71	A	777	VAL	0	0.040	0.042	15.959	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	778	PRO	0	0.074	0.047	18.144	0.293	0.293	0.000	0.000	0.000	0.000
73	A	779	PRO	0	-0.013	-0.009	18.253	0.446	0.446	0.000	0.000	0.000	0.000
74	A	780	LEU	0	0.001	0.000	15.837	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	781	LEU	0	-0.003	-0.012	19.293	0.403	0.403	0.000	0.000	0.000	0.000
76	A	782	ASP	-1	-0.843	-0.906	22.504	-11.751	-11.751	0.000	0.000	0.000	0.000
77	A	783	ALA	0	-0.042	-0.022	21.030	0.420	0.420	0.000	0.000	0.000	0.000
78	A	784	VAL	0	-0.019	-0.021	20.068	0.248	0.248	0.000	0.000	0.000	0.000
79	A	785	LEU	0	-0.012	0.012	23.399	0.378	0.378	0.000	0.000	0.000	0.000
80	A	786	ILE	0	0.050	0.008	26.024	0.403	0.403	0.000	0.000	0.000	0.000
81	A	787	ASP	-1	-0.853	-0.938	26.345	-11.401	-11.401	0.000	0.000	0.000	0.000
82	A	788	TYR	0	-0.016	-0.032	25.632	0.255	0.255	0.000	0.000	0.000	0.000
83	A	789	GLN	0	-0.010	-0.001	28.009	0.341	0.341	0.000	0.000	0.000	0.000
84	A	790	ARG	1	0.891	0.948	31.106	9.682	9.682	0.000	0.000	0.000	0.000
85	A	791	ASN	0	-0.047	-0.011	29.994	0.547	0.547	0.000	0.000	0.000	0.000
86	A	792	VAL	0	0.012	0.015	32.579	0.075	0.075	0.000	0.000	0.000	0.000
87	A	793	PRO	0	0.057	0.007	32.351	-0.345	-0.345	0.000	0.000	0.000	0.000
88	A	794	ALA	0	0.039	0.035	31.387	-0.341	-0.341	0.000	0.000	0.000	0.000
89	A	795	ALA	0	-0.066	-0.035	29.950	-0.244	-0.244	0.000	0.000	0.000	0.000
90	A	796	ARG	1	0.833	0.918	27.956	9.521	9.521	0.000	0.000	0.000	0.000
91	A	797	GLU	-1	-0.768	-0.873	22.650	-12.834	-12.834	0.000	0.000	0.000	0.000
92	A	798	PRO	0	0.020	0.023	23.116	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	799	GLU	-1	-0.788	-0.919	18.248	-14.953	-14.953	0.000	0.000	0.000	0.000
94	A	800	VAL	0	0.018	0.032	19.092	-0.931	-0.931	0.000	0.000	0.000	0.000
95	A	801	LEU	0	0.020	0.021	20.677	-0.444	-0.444	0.000	0.000	0.000	0.000
96	A	802	SER	0	-0.032	-0.019	18.004	-0.425	-0.425	0.000	0.000	0.000	0.000
97	A	803	THR	0	-0.011	-0.022	15.583	-1.061	-1.061	0.000	0.000	0.000	0.000
98	A	804	MET	0	-0.013	-0.004	17.119	-0.755	-0.755	0.000	0.000	0.000	0.000
99	A	805	ALA	0	0.038	0.022	19.262	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	806	ILE	0	-0.053	-0.021	12.677	-0.540	-0.540	0.000	0.000	0.000	0.000
101	A	807	ILE	0	-0.012	-0.020	14.333	-0.851	-0.851	0.000	0.000	0.000	0.000
102	A	808	VAL	0	0.022	0.016	16.126	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	809	ASN	0	-0.018	-0.032	16.920	0.636	0.636	0.000	0.000	0.000	0.000
104	A	810	LYS	1	0.746	0.897	9.936	27.750	27.750	0.000	0.000	0.000	0.000
105	A	811	LEU	0	-0.058	-0.025	14.025	-0.569	-0.569	0.000	0.000	0.000	0.000
106	A	812	GLY	0	0.057	0.027	17.330	0.611	0.611	0.000	0.000	0.000	0.000
107	A	813	GLY	0	0.018	0.005	20.869	0.293	0.293	0.000	0.000	0.000	0.000
108	A	814	HIS	0	-0.015	-0.014	19.152	0.616	0.616	0.000	0.000	0.000	0.000
109	A	815	ILE	0	0.000	-0.008	18.947	0.010	0.010	0.000	0.000	0.000	0.000
110	A	816	THR	0	0.044	0.012	22.401	0.134	0.134	0.000	0.000	0.000	0.000
111	A	817	ALA	0	-0.009	-0.003	25.638	0.397	0.397	0.000	0.000	0.000	0.000
112	A	818	GLU	-1	-0.864	-0.930	22.689	-12.453	-12.453	0.000	0.000	0.000	0.000
113	A	819	ILE	0	-0.036	-0.018	23.889	0.101	0.101	0.000	0.000	0.000	0.000
114	A	820	PRO	0	0.033	0.016	26.970	0.092	0.092	0.000	0.000	0.000	0.000
115	A	821	GLN	0	-0.001	0.007	26.255	0.247	0.247	0.000	0.000	0.000	0.000
116	A	822	ILE	0	-0.014	-0.012	22.928	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	823	PHE	0	0.001	-0.013	26.807	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	824	ASP	-1	-0.831	-0.904	29.772	-9.275	-9.275	0.000	0.000	0.000	0.000
119	A	825	ALA	0	-0.080	-0.024	28.143	0.206	0.206	0.000	0.000	0.000	0.000
120	A	826	VAL	0	0.008	-0.025	25.524	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	827	PHE	0	0.032	0.040	28.852	0.000	0.000	0.000	0.000	0.000	0.000
122	A	828	GLU	-1	-0.826	-0.928	30.924	-8.549	-8.549	0.000	0.000	0.000	0.000
123	A	829	CYS	0	-0.064	-0.023	31.115	0.124	0.124	0.000	0.000	0.000	0.000
124	A	830	THR	0	0.014	-0.001	28.420	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	831	LEU	0	0.008	0.017	31.494	0.107	0.107	0.000	0.000	0.000	0.000
126	A	832	ASN	0	-0.016	-0.017	33.956	0.296	0.296	0.000	0.000	0.000	0.000
127	A	833	MET	0	-0.068	0.006	30.384	0.189	0.189	0.000	0.000	0.000	0.000
128	A	834	ILE	0	-0.011	-0.001	30.449	0.096	0.096	0.000	0.000	0.000	0.000
129	A	835	ASN	0	0.035	0.027	33.884	0.122	0.122	0.000	0.000	0.000	0.000
130	A	836	LYS	1	0.826	0.910	37.085	8.398	8.398	0.000	0.000	0.000	0.000
131	A	837	ASP	-1	-0.882	-0.940	37.966	-7.722	-7.722	0.000	0.000	0.000	0.000
132	A	838	PHE	0	0.012	0.015	38.808	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	839	GLU	-1	-0.787	-0.875	33.992	-9.405	-9.405	0.000	0.000	0.000	0.000
134	A	840	GLU	-1	-0.951	-0.991	34.030	-8.939	-8.939	0.000	0.000	0.000	0.000
135	A	841	TYR	0	-0.015	-0.023	30.473	-0.219	-0.219	0.000	0.000	0.000	0.000
136	A	842	PRO	0	0.056	0.025	29.166	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	843	GLU	-1	-0.945	-0.966	22.068	-13.931	-13.931	0.000	0.000	0.000	0.000
138	A	844	HIS	0	0.008	-0.020	25.235	-0.289	-0.289	0.000	0.000	0.000	0.000
139	A	845	ARG	1	0.816	0.908	27.026	9.336	9.336	0.000	0.000	0.000	0.000
140	A	846	THR	0	-0.024	-0.017	23.621	0.051	0.051	0.000	0.000	0.000	0.000
141	A	847	ASN	0	-0.020	-0.043	21.402	-0.317	-0.317	0.000	0.000	0.000	0.000
142	A	848	PHE	0	0.001	0.011	23.622	-0.319	-0.319	0.000	0.000	0.000	0.000
143	A	849	PHE	0	0.013	0.009	26.561	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	850	LEU	0	0.008	0.012	20.315	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	851	LEU	0	-0.026	-0.016	22.401	-0.366	-0.366	0.000	0.000	0.000	0.000
146	A	852	LEU	0	0.017	0.007	23.630	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	853	GLN	0	0.003	-0.002	24.419	0.124	0.124	0.000	0.000	0.000	0.000
148	A	854	ALA	0	-0.018	0.007	20.976	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	855	VAL	0	0.010	-0.012	22.842	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	856	ASN	0	-0.006	-0.009	25.425	0.491	0.491	0.000	0.000	0.000	0.000
151	A	857	SER	0	-0.059	-0.037	23.618	0.299	0.299	0.000	0.000	0.000	0.000
152	A	858	HIS	0	-0.042	-0.017	20.408	0.219	0.219	0.000	0.000	0.000	0.000
153	A	859	CYS	0	-0.092	-0.029	23.692	-0.281	-0.281	0.000	0.000	0.000	0.000
154	A	860	PHE	0	0.062	0.044	25.960	0.356	0.356	0.000	0.000	0.000	0.000
155	A	861	PRO	0	0.061	0.018	28.846	0.214	0.214	0.000	0.000	0.000	0.000
156	A	862	ALA	0	0.010	0.006	28.647	0.285	0.285	0.000	0.000	0.000	0.000
157	A	863	PHE	0	-0.064	-0.044	29.655	0.157	0.157	0.000	0.000	0.000	0.000
158	A	864	LEU	0	-0.021	-0.004	33.133	0.314	0.314	0.000	0.000	0.000	0.000
159	A	865	ALA	0	-0.043	-0.007	32.648	0.213	0.213	0.000	0.000	0.000	0.000
160	A	866	ILE	0	-0.026	-0.001	32.080	0.105	0.105	0.000	0.000	0.000	0.000
161	A	867	PRO	0	0.032	0.023	34.831	0.242	0.242	0.000	0.000	0.000	0.000
162	A	868	PRO	0	0.050	0.007	38.223	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	869	THR	0	-0.027	-0.013	40.309	0.021	0.021	0.000	0.000	0.000	0.000
164	A	870	GLN	0	0.007	-0.015	33.752	-0.211	-0.211	0.000	0.000	0.000	0.000
165	A	871	PHE	0	0.030	0.011	34.456	-0.154	-0.154	0.000	0.000	0.000	0.000
166	A	872	LYS	1	0.818	0.909	37.027	7.466	7.466	0.000	0.000	0.000	0.000
167	A	873	LEU	0	0.029	0.013	37.122	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	874	VAL	0	-0.018	0.003	32.597	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	875	LEU	0	0.027	0.026	35.046	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	876	ASP	-1	-0.818	-0.894	37.531	-7.674	-7.674	0.000	0.000	0.000	0.000
171	A	877	SER	0	-0.075	-0.052	33.769	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	878	ILE	0	0.010	-0.001	32.672	-0.130	-0.130	0.000	0.000	0.000	0.000
173	A	879	ILE	0	-0.008	-0.014	35.185	0.004	0.004	0.000	0.000	0.000	0.000
174	A	880	TRP	0	-0.021	-0.008	33.749	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	881	ALA	0	-0.013	-0.005	33.125	0.018	0.018	0.000	0.000	0.000	0.000
176	A	882	PHE	0	-0.033	-0.024	35.167	0.012	0.012	0.000	0.000	0.000	0.000
177	A	883	LYS	1	0.839	0.927	37.030	7.393	7.393	0.000	0.000	0.000	0.000
178	A	884	HIS	0	-0.027	-0.001	34.641	0.262	0.262	0.000	0.000	0.000	0.000
179	A	885	THR	0	0.038	0.011	37.896	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	886	MET	0	-0.069	-0.021	32.517	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	887	ARG	1	1.020	0.983	34.271	8.640	8.640	0.000	0.000	0.000	0.000
182	A	888	ASN	0	-0.028	-0.005	28.047	-0.193	-0.193	0.000	0.000	0.000	0.000
183	A	889	VAL	0	-0.003	0.015	30.797	-0.257	-0.257	0.000	0.000	0.000	0.000
184	A	890	ALA	0	0.054	0.038	32.033	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	891	ASP	-1	-0.908	-0.970	31.798	-9.687	-9.687	0.000	0.000	0.000	0.000
186	A	892	THR	0	-0.018	-0.017	27.605	-0.256	-0.256	0.000	0.000	0.000	0.000
187	A	893	GLY	0	0.034	0.012	30.147	-0.129	-0.129	0.000	0.000	0.000	0.000
188	A	894	LEU	0	-0.026	-0.010	32.988	0.089	0.089	0.000	0.000	0.000	0.000
189	A	895	GLN	0	0.008	0.009	26.646	-0.332	-0.332	0.000	0.000	0.000	0.000
190	A	896	ILE	0	-0.009	0.005	28.067	-0.111	-0.111	0.000	0.000	0.000	0.000
191	A	897	LEU	0	0.011	0.010	30.707	0.056	0.056	0.000	0.000	0.000	0.000
192	A	898	PHE	0	-0.021	-0.018	32.906	0.131	0.131	0.000	0.000	0.000	0.000
193	A	899	THR	0	-0.029	-0.022	28.323	0.021	0.021	0.000	0.000	0.000	0.000
194	A	900	LEU	0	0.015	0.023	31.746	0.120	0.120	0.000	0.000	0.000	0.000
195	A	901	LEU	0	-0.018	-0.020	33.398	0.195	0.195	0.000	0.000	0.000	0.000
196	A	902	GLN	0	-0.018	0.006	33.222	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	903	ASN	0	-0.008	-0.014	29.576	0.021	0.021	0.000	0.000	0.000	0.000
198	A	904	VAL	0	-0.009	-0.013	33.532	0.090	0.090	0.000	0.000	0.000	0.000
199	A	905	ALA	0	-0.034	-0.013	36.954	0.182	0.182	0.000	0.000	0.000	0.000
200	A	906	GLN	0	-0.022	-0.002	33.226	0.287	0.287	0.000	0.000	0.000	0.000
201	A	907	GLU	-1	-0.907	-0.942	33.917	-9.151	-9.151	0.000	0.000	0.000	0.000
202	A	908	GLU	-1	-0.933	-0.969	37.278	-7.529	-7.529	0.000	0.000	0.000	0.000
203	A	909	ALA	0	-0.060	-0.034	40.368	0.208	0.208	0.000	0.000	0.000	0.000
204	A	910	ALA	0	0.007	0.002	39.088	0.145	0.145	0.000	0.000	0.000	0.000
205	A	911	ALA	0	0.001	0.011	40.640	0.101	0.101	0.000	0.000	0.000	0.000
206	A	912	GLN	0	0.049	0.014	41.661	0.235	0.235	0.000	0.000	0.000	0.000
207	A	913	SER	0	0.034	0.013	43.307	0.104	0.104	0.000	0.000	0.000	0.000
208	A	914	PHE	0	0.027	0.025	38.254	0.069	0.069	0.000	0.000	0.000	0.000
209	A	915	TYR	0	0.012	-0.013	40.867	0.088	0.088	0.000	0.000	0.000	0.000
210	A	916	GLN	0	-0.042	-0.047	45.030	0.118	0.118	0.000	0.000	0.000	0.000
211	A	917	THR	0	-0.056	-0.024	44.251	0.133	0.133	0.000	0.000	0.000	0.000
212	A	918	TYR	0	0.027	-0.003	41.309	0.029	0.029	0.000	0.000	0.000	0.000
213	A	919	PHE	0	-0.007	0.012	44.199	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	920	CYS	0	0.023	-0.005	45.245	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	921	ASP	-1	-0.853	-0.908	44.889	-6.928	-6.928	0.000	0.000	0.000	0.000
216	A	922	ILE	0	0.028	0.001	39.887	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	923	LEU	0	-0.006	0.005	43.256	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	924	GLN	0	0.021	0.006	45.668	0.051	0.051	0.000	0.000	0.000	0.000
219	A	925	HIS	0	0.005	0.025	42.981	0.011	0.011	0.000	0.000	0.000	0.000
220	A	926	ILE	0	0.018	0.020	39.577	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	927	PHE	0	0.027	-0.002	43.562	0.033	0.033	0.000	0.000	0.000	0.000
222	A	928	SER	0	-0.061	-0.037	45.703	0.069	0.069	0.000	0.000	0.000	0.000
223	A	929	VAL	0	0.021	0.008	41.314	0.032	0.032	0.000	0.000	0.000	0.000
224	A	930	VAL	0	-0.061	-0.036	44.390	0.012	0.012	0.000	0.000	0.000	0.000
225	A	931	THR	0	-0.031	-0.025	46.221	0.152	0.152	0.000	0.000	0.000	0.000
226	A	932	ASP	-1	-0.923	-0.944	46.333	-6.630	-6.630	0.000	0.000	0.000	0.000
227	A	933	THR	0	-0.022	-0.010	48.240	0.035	0.035	0.000	0.000	0.000	0.000
228	A	934	SER	0	-0.071	-0.042	46.424	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	935	HIS	0	0.054	0.025	40.118	-0.234	-0.234	0.000	0.000	0.000	0.000
230	A	936	THR	0	-0.008	-0.010	43.197	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	937	ALA	0	-0.043	-0.016	38.557	-0.152	-0.152	0.000	0.000	0.000	0.000
232	A	938	GLY	0	0.098	0.042	37.376	0.035	0.035	0.000	0.000	0.000	0.000
233	A	939	LEU	0	0.001	0.012	38.346	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	940	THR	0	-0.010	-0.018	37.583	0.185	0.185	0.000	0.000	0.000	0.000
235	A	941	MET	0	0.042	0.025	33.334	0.034	0.034	0.000	0.000	0.000	0.000
236	A	942	HIS	0	0.044	0.021	37.696	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	943	ALA	0	0.008	0.006	40.911	0.102	0.102	0.000	0.000	0.000	0.000
238	A	944	SER	0	-0.006	-0.002	36.773	0.125	0.125	0.000	0.000	0.000	0.000
239	A	945	ILE	0	0.009	0.001	36.411	0.031	0.031	0.000	0.000	0.000	0.000
240	A	946	LEU	0	-0.011	-0.004	40.015	0.100	0.100	0.000	0.000	0.000	0.000
241	A	947	ALA	0	-0.005	0.014	42.900	0.125	0.125	0.000	0.000	0.000	0.000
242	A	948	TYR	0	0.016	-0.002	38.541	0.101	0.101	0.000	0.000	0.000	0.000
243	A	949	MET	0	-0.036	-0.019	42.069	0.048	0.048	0.000	0.000	0.000	0.000
244	A	950	PHE	0	0.019	-0.010	44.229	0.137	0.137	0.000	0.000	0.000	0.000
245	A	951	ASN	0	0.008	0.007	44.294	0.195	0.195	0.000	0.000	0.000	0.000
246	A	952	LEU	0	-0.048	-0.022	41.593	0.088	0.088	0.000	0.000	0.000	0.000
247	A	953	VAL	0	-0.044	-0.023	45.663	0.100	0.100	0.000	0.000	0.000	0.000
248	A	954	GLU	-1	-0.907	-0.945	49.281	-6.172	-6.172	0.000	0.000	0.000	0.000
249	A	955	GLU	-1	-0.922	-0.969	45.345	-7.007	-7.007	0.000	0.000	0.000	0.000
250	A	956	GLY	0	-0.041	-0.016	49.070	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	957	LYS	1	0.924	0.975	44.026	7.211	7.211	0.000	0.000	0.000	0.000
252	A	958	ILE	0	-0.036	0.000	45.807	-0.090	-0.090	0.000	0.000	0.000	0.000
253	A	959	SER	0	-0.025	-0.016	48.078	0.168	0.168	0.000	0.000	0.000	0.000
254	A	960	THR	0	-0.018	-0.001	48.659	0.165	0.165	0.000	0.000	0.000	0.000
255	A	961	SER	0	0.025	0.014	51.374	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	962	LEU	0	0.037	0.006	48.386	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	963	ASN	0	-0.020	0.010	52.345	0.002	0.002	0.000	0.000	0.000	0.000
258	A	964	PRO	0	0.026	0.006	53.991	0.118	0.118	0.000	0.000	0.000	0.000
259	A	965	GLY	0	-0.011	0.003	56.738	0.086	0.086	0.000	0.000	0.000	0.000
260	A	966	ASN	0	-0.073	-0.043	59.422	0.116	0.116	0.000	0.000	0.000	0.000
261	A	967	PRO	0	0.030	0.022	58.549	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	968	VAL	0	-0.004	0.008	59.345	0.061	0.061	0.000	0.000	0.000	0.000
263	A	969	ASN	0	-0.003	-0.016	57.310	-0.160	-0.160	0.000	0.000	0.000	0.000
264	A	970	ASN	0	0.041	0.002	51.727	0.093	0.093	0.000	0.000	0.000	0.000
265	A	971	GLN	0	0.022	0.022	53.386	0.019	0.019	0.000	0.000	0.000	0.000
266	A	972	ILE	0	0.023	0.017	54.932	0.001	0.001	0.000	0.000	0.000	0.000
267	A	973	PHE	0	0.022	0.009	52.979	0.032	0.032	0.000	0.000	0.000	0.000
268	A	974	LEU	0	0.022	0.016	49.694	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	975	GLN	0	-0.022	-0.020	53.856	0.004	0.004	0.000	0.000	0.000	0.000
270	A	976	GLU	-1	-0.940	-0.972	56.333	-5.246	-5.246	0.000	0.000	0.000	0.000
271	A	977	TYR	0	-0.088	-0.044	49.823	0.056	0.056	0.000	0.000	0.000	0.000
272	A	978	VAL	0	0.038	0.012	51.164	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	979	ALA	0	0.012	0.001	53.850	0.020	0.020	0.000	0.000	0.000	0.000
274	A	980	ASN	0	-0.009	-0.014	57.376	0.109	0.109	0.000	0.000	0.000	0.000
275	A	981	LEU	0	-0.009	0.015	50.859	0.025	0.025	0.000	0.000	0.000	0.000
276	A	982	LEU	0	0.010	0.006	52.468	0.016	0.016	0.000	0.000	0.000	0.000
277	A	983	LYS	1	0.828	0.903	55.890	5.227	5.227	0.000	0.000	0.000	0.000
278	A	984	SER	0	-0.064	-0.044	56.727	0.095	0.095	0.000	0.000	0.000	0.000
279	A	985	ALA	0	-0.034	-0.007	54.275	0.032	0.032	0.000	0.000	0.000	0.000
280	A	986	PHE	0	0.014	0.008	53.394	0.016	0.016	0.000	0.000	0.000	0.000
281	A	987	PRO	0	0.006	0.007	58.817	0.060	0.060	0.000	0.000	0.000	0.000
282	A	988	HIS	0	-0.026	-0.008	59.685	0.045	0.045	0.000	0.000	0.000	0.000
283	A	989	LEU	0	-0.016	0.003	57.410	0.053	0.053	0.000	0.000	0.000	0.000
284	A	990	GLN	0	0.012	0.001	62.096	0.026	0.026	0.000	0.000	0.000	0.000
285	A	991	ASP	-1	-0.820	-0.910	63.265	-5.102	-5.102	0.000	0.000	0.000	0.000
286	A	992	ALA	0	0.016	-0.006	62.871	-0.072	-0.072	0.000	0.000	0.000	0.000
287	A	993	GLN	0	0.004	0.001	61.382	-0.110	-0.110	0.000	0.000	0.000	0.000
288	A	994	VAL	0	0.042	0.043	57.672	-0.096	-0.096	0.000	0.000	0.000	0.000
289	A	995	LYS	1	0.966	0.981	58.161	4.976	4.976	0.000	0.000	0.000	0.000
290	A	996	LEU	0	-0.025	-0.003	59.122	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	997	PHE	0	0.045	0.023	51.160	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	998	VAL	0	0.020	0.002	53.917	-0.112	-0.112	0.000	0.000	0.000	0.000
293	A	999	THR	0	-0.038	-0.036	54.177	-0.070	-0.070	0.000	0.000	0.000	0.000
294	A	1000	GLY	0	0.007	0.013	54.361	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	1001	LEU	0	-0.038	-0.005	49.273	-0.107	-0.107	0.000	0.000	0.000	0.000
296	A	1002	PHE	0	-0.012	-0.016	49.786	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	1003	SER	0	-0.029	-0.024	51.012	-0.039	-0.039	0.000	0.000	0.000	0.000
298	A	1004	LEU	0	-0.010	0.003	48.963	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	1005	ASN	0	-0.059	-0.029	46.753	-0.230	-0.230	0.000	0.000	0.000	0.000
300	A	1006	GLN	0	0.001	-0.005	44.653	-0.211	-0.211	0.000	0.000	0.000	0.000
301	A	1007	ASP	-1	-0.906	-0.940	44.800	-7.012	-7.012	0.000	0.000	0.000	0.000
302	A	1008	ILE	0	0.031	0.010	39.987	0.048	0.048	0.000	0.000	0.000	0.000
303	A	1009	PRO	0	-0.066	-0.045	42.174	0.004	0.004	0.000	0.000	0.000	0.000
304	A	1010	ALA	0	0.056	0.029	44.294	0.066	0.066	0.000	0.000	0.000	0.000
305	A	1011	PHE	0	0.020	0.013	45.330	0.102	0.102	0.000	0.000	0.000	0.000
306	A	1012	LYS	1	0.871	0.932	40.447	7.812	7.812	0.000	0.000	0.000	0.000
307	A	1013	GLU	-1	-0.846	-0.919	45.542	-6.874	-6.874	0.000	0.000	0.000	0.000
308	A	1014	HIS	0	0.021	0.018	48.600	0.132	0.132	0.000	0.000	0.000	0.000
309	A	1015	LEU	0	-0.043	-0.025	45.346	0.087	0.087	0.000	0.000	0.000	0.000
310	A	1016	ARG	1	0.807	0.898	44.156	7.004	7.004	0.000	0.000	0.000	0.000
311	A	1017	ASP	-1	-0.877	-0.942	49.680	-5.994	-5.994	0.000	0.000	0.000	0.000
312	A	1018	PHE	0	-0.014	-0.010	52.614	0.132	0.132	0.000	0.000	0.000	0.000
313	A	1019	LEU	0	-0.008	-0.006	48.223	0.063	0.063	0.000	0.000	0.000	0.000
314	A	1020	VAL	0	-0.051	-0.009	52.620	0.034	0.034	0.000	0.000	0.000	0.000
315	A	1021	GLN	0	-0.035	-0.018	54.949	0.024	0.024	0.000	0.000	0.000	0.000
316	A	1022	ILE	0	-0.025	-0.001	54.032	0.099	0.099	0.000	0.000	0.000	0.000
317	A	1023	LYS	1	0.915	0.963	52.683	6.057	6.057	0.000	0.000	0.000	0.000
318	A	1024	GLU	-1	-0.930	-0.971	56.171	-5.430	-5.430	0.000	0.000	0.000	0.000
319	A	1025	PHE	0	-0.092	-0.041	59.375	0.139	0.139	0.000	0.000	0.000	0.000
320	A	1026	ALA	0	-0.064	-0.036	58.165	0.063	0.063	0.000	0.000	0.000	0.000
321	A	1027	GLY	-1	-0.938	-0.970	56.583	-5.629	-5.629	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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