FMO DATABASE

FMODB ID: Z62JN

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4694744.844889
FMO2-HF: Nuclear repulsion	4567546.742126
FMO2-HF: Total energy	-127198.102763
FMO2-MP2: Total energy	-127568.576246

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.
-3.512	-1.382	0.164	-0.744	-1.55	0.004

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 : 0.011 / q_NPA : -0.008

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	-0.025	-0.020	3.813	-1.211	0.129	-0.002	-0.428	-0.909	0.002
4	A	710	LEU	0	0.047	0.018	5.998	0.223	0.223	0.000	0.000	0.000	0.000
5	A	711	GLY	0	0.011	0.004	9.097	0.073	0.073	0.000	0.000	0.000	0.000
6	A	712	ARG	1	0.929	0.954	10.447	0.596	0.596	0.000	0.000	0.000	0.000
7	A	713	ILE	0	0.034	0.034	11.841	0.018	0.018	0.000	0.000	0.000	0.000
8	A	714	TYR	0	-0.029	-0.012	12.878	0.059	0.059	0.000	0.000	0.000	0.000
9	A	715	LEU	0	0.059	0.015	14.469	0.038	0.038	0.000	0.000	0.000	0.000
10	A	716	ASP	-1	-0.881	-0.938	17.632	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	717	MET	0	-0.053	-0.034	12.563	0.008	0.008	0.000	0.000	0.000	0.000
12	A	718	LEU	0	0.025	0.018	17.239	0.024	0.024	0.000	0.000	0.000	0.000
13	A	719	ASN	0	-0.011	0.006	19.538	0.012	0.012	0.000	0.000	0.000	0.000
14	A	720	VAL	0	-0.008	-0.007	20.454	0.006	0.006	0.000	0.000	0.000	0.000
15	A	721	TYR	0	-0.003	0.002	19.953	0.016	0.016	0.000	0.000	0.000	0.000
16	A	722	LYS	1	0.861	0.918	22.122	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	723	CYS	0	0.013	0.023	25.179	0.000	0.000	0.000	0.000	0.000	0.000
18	A	724	LEU	0	0.006	-0.012	23.112	0.001	0.001	0.000	0.000	0.000	0.000
19	A	725	SER	0	0.006	-0.032	26.154	0.008	0.008	0.000	0.000	0.000	0.000
20	A	726	GLU	-1	-0.957	-0.958	27.553	0.030	0.030	0.000	0.000	0.000	0.000
21	A	727	ASN	0	-0.073	-0.050	29.617	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	728	ILE	0	-0.032	-0.016	26.945	0.001	0.001	0.000	0.000	0.000	0.000
23	A	729	SER	0	0.006	-0.009	31.107	0.000	0.000	0.000	0.000	0.000	0.000
24	A	730	ALA	0	0.025	0.029	33.329	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	731	ALA	0	-0.016	-0.004	34.446	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	732	ILE	0	-0.002	-0.001	32.908	0.000	0.000	0.000	0.000	0.000	0.000
27	A	733	GLN	0	-0.078	-0.051	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	734	ALA	0	0.000	0.013	39.176	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	735	ASN	0	-0.080	-0.052	39.025	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	736	GLY	0	0.023	0.027	40.199	0.001	0.001	0.000	0.000	0.000	0.000
31	A	737	GLU	-1	-0.802	-0.934	36.591	0.074	0.074	0.000	0.000	0.000	0.000
32	A	738	MET	0	-0.056	-0.018	36.349	0.005	0.005	0.000	0.000	0.000	0.000
33	A	739	VAL	0	0.046	0.033	34.388	0.003	0.003	0.000	0.000	0.000	0.000
34	A	740	THR	0	-0.014	-0.021	32.063	0.003	0.003	0.000	0.000	0.000	0.000
35	A	741	LYS	1	0.916	0.961	32.059	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	742	GLN	0	0.040	0.014	33.861	0.004	0.004	0.000	0.000	0.000	0.000
37	A	743	PRO	0	0.029	0.001	31.114	0.005	0.005	0.000	0.000	0.000	0.000
38	A	744	LEU	0	0.050	0.025	29.479	0.008	0.008	0.000	0.000	0.000	0.000
39	A	745	ILE	0	0.053	0.034	29.055	0.003	0.003	0.000	0.000	0.000	0.000
40	A	746	ARG	1	0.919	0.964	28.082	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	747	SER	0	-0.026	-0.009	25.177	0.016	0.016	0.000	0.000	0.000	0.000
42	A	748	MET	0	0.003	0.008	24.180	0.008	0.008	0.000	0.000	0.000	0.000
43	A	749	ARG	1	0.831	0.894	24.119	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	750	THR	0	-0.048	-0.028	20.624	0.020	0.020	0.000	0.000	0.000	0.000
45	A	751	VAL	0	0.015	0.019	19.554	0.029	0.029	0.000	0.000	0.000	0.000
46	A	752	LYS	1	0.850	0.953	19.000	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	753	ARG	1	0.880	0.933	19.033	-0.194	-0.194	0.000	0.000	0.000	0.000
48	A	754	GLU	-1	-0.836	-0.931	15.870	0.442	0.442	0.000	0.000	0.000	0.000
49	A	755	THR	0	-0.031	-0.016	14.499	0.065	0.065	0.000	0.000	0.000	0.000
50	A	756	LEU	0	0.018	0.013	14.171	0.031	0.031	0.000	0.000	0.000	0.000
51	A	757	LYS	1	0.848	0.928	13.440	-0.354	-0.354	0.000	0.000	0.000	0.000
52	A	758	LEU	0	-0.019	-0.005	10.024	0.191	0.191	0.000	0.000	0.000	0.000
53	A	759	ILE	0	0.031	0.007	9.289	0.139	0.139	0.000	0.000	0.000	0.000
54	A	760	SER	0	0.023	0.011	10.563	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	761	GLY	0	-0.008	-0.005	8.141	0.010	0.010	0.000	0.000	0.000	0.000
56	A	762	TRP	0	-0.033	-0.006	5.252	0.453	0.453	0.000	0.000	0.000	0.000
57	A	763	VAL	0	0.069	0.036	6.822	-0.215	-0.215	0.000	0.000	0.000	0.000
58	A	764	SER	0	0.000	-0.002	8.106	0.001	0.001	0.000	0.000	0.000	0.000
59	A	765	ARG	1	0.827	0.902	2.833	-3.950	-3.160	0.166	-0.316	-0.641	0.002
60	A	766	SER	0	0.003	0.013	5.620	-0.404	-0.404	0.000	0.000	0.000	0.000
61	A	767	ASN	0	-0.043	-0.051	7.956	0.070	0.070	0.000	0.000	0.000	0.000
62	A	768	ASP	-1	-0.805	-0.908	10.633	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	769	PRO	0	0.002	-0.005	13.613	0.006	0.006	0.000	0.000	0.000	0.000
64	A	770	GLN	0	0.001	0.001	15.317	0.015	0.015	0.000	0.000	0.000	0.000
65	A	771	MET	0	0.025	0.040	12.156	0.009	0.009	0.000	0.000	0.000	0.000
66	A	772	VAL	0	-0.024	-0.022	11.659	0.004	0.004	0.000	0.000	0.000	0.000
67	A	773	ALA	0	-0.006	-0.011	14.763	0.018	0.018	0.000	0.000	0.000	0.000
68	A	774	GLU	-1	-0.859	-0.917	18.096	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	775	ASN	0	-0.078	-0.046	16.671	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	776	PHE	0	-0.042	-0.040	11.384	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	777	VAL	0	0.044	0.029	16.325	0.023	0.023	0.000	0.000	0.000	0.000
72	A	778	PRO	0	0.061	0.046	18.293	0.011	0.011	0.000	0.000	0.000	0.000
73	A	779	PRO	0	-0.009	-0.010	18.460	0.007	0.007	0.000	0.000	0.000	0.000
74	A	780	LEU	0	0.001	0.011	15.756	0.011	0.011	0.000	0.000	0.000	0.000
75	A	781	LEU	0	0.012	-0.009	19.323	0.015	0.015	0.000	0.000	0.000	0.000
76	A	782	ASP	-1	-0.839	-0.900	22.385	0.028	0.028	0.000	0.000	0.000	0.000
77	A	783	ALA	0	-0.053	-0.032	21.186	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	784	VAL	0	-0.020	-0.024	20.011	0.006	0.006	0.000	0.000	0.000	0.000
79	A	785	LEU	0	0.001	0.019	23.354	0.004	0.004	0.000	0.000	0.000	0.000
80	A	786	ILE	0	0.033	0.002	25.944	0.002	0.002	0.000	0.000	0.000	0.000
81	A	787	ASP	-1	-0.804	-0.870	25.912	0.091	0.091	0.000	0.000	0.000	0.000
82	A	788	TYR	0	0.012	-0.010	25.464	0.003	0.003	0.000	0.000	0.000	0.000
83	A	789	GLN	0	0.003	-0.001	28.010	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	790	ARG	1	0.892	0.951	31.158	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	791	ASN	0	-0.026	0.005	30.055	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	792	VAL	0	0.016	0.013	32.873	0.002	0.002	0.000	0.000	0.000	0.000
87	A	793	PRO	0	0.086	0.022	32.445	0.006	0.006	0.000	0.000	0.000	0.000
88	A	794	ALA	0	0.012	0.024	31.307	0.009	0.009	0.000	0.000	0.000	0.000
89	A	795	ALA	0	-0.074	-0.042	30.128	0.005	0.005	0.000	0.000	0.000	0.000
90	A	796	ARG	1	0.799	0.907	27.830	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	797	GLU	-1	-0.754	-0.869	22.675	0.161	0.161	0.000	0.000	0.000	0.000
92	A	798	PRO	0	0.042	0.031	23.327	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	799	GLU	-1	-0.766	-0.901	18.286	0.252	0.252	0.000	0.000	0.000	0.000
94	A	800	VAL	0	0.005	0.018	18.983	0.021	0.021	0.000	0.000	0.000	0.000
95	A	801	LEU	0	-0.012	0.005	20.816	0.000	0.000	0.000	0.000	0.000	0.000
96	A	802	SER	0	0.049	0.011	17.593	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	803	THR	0	-0.045	-0.035	15.349	0.042	0.042	0.000	0.000	0.000	0.000
98	A	804	MET	0	-0.018	0.002	16.709	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	805	ALA	0	0.043	0.023	18.988	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	806	ILE	0	-0.047	-0.016	12.480	0.010	0.010	0.000	0.000	0.000	0.000
101	A	807	ILE	0	0.000	-0.006	14.243	0.000	0.000	0.000	0.000	0.000	0.000
102	A	808	VAL	0	0.023	0.018	15.892	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	809	ASN	0	-0.031	-0.031	16.421	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	810	LYS	1	0.743	0.902	9.514	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	811	LEU	0	-0.051	-0.027	14.114	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	812	GLY	0	0.068	0.029	17.165	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	813	GLY	0	0.018	-0.003	20.556	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	814	HIS	0	-0.024	-0.019	19.245	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	815	ILE	0	0.016	0.002	18.800	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	816	THR	0	0.020	0.009	22.226	0.007	0.007	0.000	0.000	0.000	0.000
111	A	817	ALA	0	-0.016	-0.015	25.359	0.002	0.002	0.000	0.000	0.000	0.000
112	A	818	GLU	-1	-0.851	-0.924	22.711	0.036	0.036	0.000	0.000	0.000	0.000
113	A	819	ILE	0	-0.044	-0.019	23.413	0.006	0.006	0.000	0.000	0.000	0.000
114	A	820	PRO	0	0.030	0.016	26.569	0.004	0.004	0.000	0.000	0.000	0.000
115	A	821	GLN	0	-0.002	0.001	26.251	0.001	0.001	0.000	0.000	0.000	0.000
116	A	822	ILE	0	-0.002	-0.006	22.755	0.005	0.005	0.000	0.000	0.000	0.000
117	A	823	PHE	0	-0.019	-0.025	26.461	0.008	0.008	0.000	0.000	0.000	0.000
118	A	824	ASP	-1	-0.841	-0.908	29.353	0.054	0.054	0.000	0.000	0.000	0.000
119	A	825	ALA	0	-0.088	-0.027	27.996	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	826	VAL	0	0.010	-0.019	25.592	0.003	0.003	0.000	0.000	0.000	0.000
121	A	827	PHE	0	0.028	0.034	28.883	0.005	0.005	0.000	0.000	0.000	0.000
122	A	828	GLU	-1	-0.811	-0.925	30.855	0.062	0.062	0.000	0.000	0.000	0.000
123	A	829	CYS	0	-0.056	-0.013	31.159	0.000	0.000	0.000	0.000	0.000	0.000
124	A	830	THR	0	0.030	-0.005	28.299	0.004	0.004	0.000	0.000	0.000	0.000
125	A	831	LEU	0	0.015	0.024	31.340	0.002	0.002	0.000	0.000	0.000	0.000
126	A	832	ASN	0	-0.069	-0.042	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	833	MET	0	-0.016	0.031	30.335	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	834	ILE	0	-0.003	0.005	30.676	0.002	0.002	0.000	0.000	0.000	0.000
129	A	835	ASN	0	0.033	0.028	34.184	0.000	0.000	0.000	0.000	0.000	0.000
130	A	836	LYS	1	0.812	0.896	37.224	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	837	ASP	-1	-0.884	-0.945	38.399	0.073	0.073	0.000	0.000	0.000	0.000
132	A	838	PHE	0	-0.022	-0.002	38.806	0.005	0.005	0.000	0.000	0.000	0.000
133	A	839	GLU	-1	-0.737	-0.853	34.523	0.112	0.112	0.000	0.000	0.000	0.000
134	A	840	GLU	-1	-0.977	-0.993	34.797	0.091	0.091	0.000	0.000	0.000	0.000
135	A	841	TYR	0	-0.018	-0.024	30.601	0.003	0.003	0.000	0.000	0.000	0.000
136	A	842	PRO	0	0.038	0.006	29.560	0.004	0.004	0.000	0.000	0.000	0.000
137	A	843	GLU	-1	-0.932	-0.970	22.776	0.244	0.244	0.000	0.000	0.000	0.000
138	A	844	HIS	0	0.015	-0.012	25.331	0.014	0.014	0.000	0.000	0.000	0.000
139	A	845	ARG	1	0.824	0.931	27.042	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	846	THR	0	-0.016	-0.011	23.659	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	847	ASN	0	-0.006	-0.036	21.612	0.013	0.013	0.000	0.000	0.000	0.000
142	A	848	PHE	0	-0.014	0.008	23.645	0.000	0.000	0.000	0.000	0.000	0.000
143	A	849	PHE	0	0.028	0.004	26.222	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	850	LEU	0	-0.006	0.018	20.180	0.002	0.002	0.000	0.000	0.000	0.000
145	A	851	LEU	0	-0.010	-0.017	21.989	0.002	0.002	0.000	0.000	0.000	0.000
146	A	852	LEU	0	-0.008	0.001	23.323	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	853	GLN	0	-0.005	-0.010	24.041	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	854	ALA	0	-0.011	0.012	20.684	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	855	VAL	0	0.015	-0.004	22.610	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	856	ASN	0	-0.006	-0.006	24.999	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	857	SER	0	-0.046	-0.040	23.184	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	858	HIS	0	-0.045	-0.013	19.970	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	859	CYS	0	-0.103	-0.031	23.270	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	860	PHE	0	0.068	0.042	25.590	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	861	PRO	0	0.074	0.029	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	862	ALA	0	0.008	0.003	28.203	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	863	PHE	0	-0.058	-0.040	29.213	0.000	0.000	0.000	0.000	0.000	0.000
158	A	864	LEU	0	-0.027	-0.008	32.570	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	865	ALA	0	-0.053	-0.015	32.299	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	866	ILE	0	-0.028	0.002	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	867	PRO	0	0.051	0.021	34.749	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	868	PRO	0	0.065	0.030	37.997	0.003	0.003	0.000	0.000	0.000	0.000
163	A	869	THR	0	-0.004	-0.010	40.027	0.001	0.001	0.000	0.000	0.000	0.000
164	A	870	GLN	0	-0.029	-0.031	33.471	0.004	0.004	0.000	0.000	0.000	0.000
165	A	871	PHE	0	0.026	0.011	33.977	0.005	0.005	0.000	0.000	0.000	0.000
166	A	872	LYS	1	0.821	0.906	36.552	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	873	LEU	0	0.028	0.010	36.538	0.002	0.002	0.000	0.000	0.000	0.000
168	A	874	VAL	0	-0.020	0.000	32.280	0.006	0.006	0.000	0.000	0.000	0.000
169	A	875	LEU	0	0.023	0.013	34.614	0.005	0.005	0.000	0.000	0.000	0.000
170	A	876	ASP	-1	-0.813	-0.884	37.049	0.059	0.059	0.000	0.000	0.000	0.000
171	A	877	SER	0	-0.071	-0.037	33.436	0.004	0.004	0.000	0.000	0.000	0.000
172	A	878	ILE	0	0.020	0.007	32.451	0.005	0.005	0.000	0.000	0.000	0.000
173	A	879	ILE	0	-0.007	-0.012	34.887	0.002	0.002	0.000	0.000	0.000	0.000
174	A	880	TRP	0	-0.025	-0.012	33.786	0.003	0.003	0.000	0.000	0.000	0.000
175	A	881	ALA	0	0.013	0.002	33.204	0.001	0.001	0.000	0.000	0.000	0.000
176	A	882	PHE	0	-0.079	-0.025	35.257	0.002	0.002	0.000	0.000	0.000	0.000
177	A	883	LYS	1	0.844	0.925	36.923	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	884	HIS	0	-0.050	-0.030	34.858	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	885	THR	0	0.044	0.014	38.228	0.002	0.002	0.000	0.000	0.000	0.000
180	A	886	MET	0	-0.080	-0.014	32.718	0.003	0.003	0.000	0.000	0.000	0.000
181	A	887	ARG	1	1.014	0.975	34.743	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	888	ASN	0	-0.040	-0.011	28.261	0.004	0.004	0.000	0.000	0.000	0.000
183	A	889	VAL	0	-0.004	0.003	30.845	0.006	0.006	0.000	0.000	0.000	0.000
184	A	890	ALA	0	0.071	0.035	32.047	0.001	0.001	0.000	0.000	0.000	0.000
185	A	891	ASP	-1	-0.911	-0.974	31.761	0.109	0.109	0.000	0.000	0.000	0.000
186	A	892	THR	0	-0.017	-0.005	27.303	0.006	0.006	0.000	0.000	0.000	0.000
187	A	893	GLY	0	0.029	0.015	29.957	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	894	LEU	0	-0.012	-0.003	32.732	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	895	GLN	0	0.006	0.011	26.591	0.004	0.004	0.000	0.000	0.000	0.000
190	A	896	ILE	0	-0.007	-0.004	27.840	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	897	LEU	0	0.002	0.002	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	898	PHE	0	-0.037	-0.020	32.475	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	899	THR	0	-0.013	-0.019	27.928	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	900	LEU	0	0.020	0.027	31.369	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	901	LEU	0	-0.023	-0.016	32.908	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	902	GLN	0	-0.024	-0.009	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	903	ASN	0	-0.001	-0.006	29.058	0.001	0.001	0.000	0.000	0.000	0.000
198	A	904	VAL	0	-0.010	-0.006	32.985	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	905	ALA	0	-0.037	-0.016	36.321	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	906	GLN	0	-0.027	-0.006	32.783	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	907	GLU	-1	-0.930	-0.950	33.674	0.036	0.036	0.000	0.000	0.000	0.000
202	A	908	GLU	-1	-0.940	-0.972	37.155	0.026	0.026	0.000	0.000	0.000	0.000
203	A	909	ALA	0	-0.066	-0.028	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	910	ALA	0	0.006	-0.010	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	911	ALA	0	0.000	0.008	40.225	0.001	0.001	0.000	0.000	0.000	0.000
206	A	912	GLN	0	0.044	-0.004	41.241	0.001	0.001	0.000	0.000	0.000	0.000
207	A	913	SER	0	0.036	0.017	43.046	0.000	0.000	0.000	0.000	0.000	0.000
208	A	914	PHE	0	0.053	0.047	37.872	0.001	0.001	0.000	0.000	0.000	0.000
209	A	915	TYR	0	-0.001	-0.001	40.239	0.001	0.001	0.000	0.000	0.000	0.000
210	A	916	GLN	0	-0.050	-0.050	44.466	0.001	0.001	0.000	0.000	0.000	0.000
211	A	917	THR	0	-0.063	-0.033	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	918	TYR	0	0.022	-0.023	40.803	0.001	0.001	0.000	0.000	0.000	0.000
213	A	919	PHE	0	-0.011	0.014	43.788	0.002	0.002	0.000	0.000	0.000	0.000
214	A	920	CYS	0	0.019	-0.008	44.816	0.001	0.001	0.000	0.000	0.000	0.000
215	A	921	ASP	-1	-0.832	-0.898	44.371	0.049	0.049	0.000	0.000	0.000	0.000
216	A	922	ILE	0	0.031	0.002	39.691	0.002	0.002	0.000	0.000	0.000	0.000
217	A	923	LEU	0	-0.015	-0.001	43.044	0.002	0.002	0.000	0.000	0.000	0.000
218	A	924	GLN	0	-0.019	-0.005	45.510	0.000	0.000	0.000	0.000	0.000	0.000
219	A	925	HIS	0	0.024	0.010	42.992	0.002	0.002	0.000	0.000	0.000	0.000
220	A	926	ILE	0	0.013	0.027	39.519	0.002	0.002	0.000	0.000	0.000	0.000
221	A	927	PHE	0	0.040	0.006	43.487	0.001	0.001	0.000	0.000	0.000	0.000
222	A	928	SER	0	-0.074	-0.041	45.654	0.000	0.000	0.000	0.000	0.000	0.000
223	A	929	VAL	0	0.022	0.002	41.371	0.000	0.000	0.000	0.000	0.000	0.000
224	A	930	VAL	0	-0.072	-0.031	44.205	0.001	0.001	0.000	0.000	0.000	0.000
225	A	931	THR	0	-0.047	-0.028	46.119	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	932	ASP	-1	-0.937	-0.962	46.588	0.054	0.054	0.000	0.000	0.000	0.000
227	A	933	THR	0	-0.011	-0.005	47.942	0.000	0.000	0.000	0.000	0.000	0.000
228	A	934	SER	0	-0.094	-0.045	46.825	0.002	0.002	0.000	0.000	0.000	0.000
229	A	935	HIS	0	0.123	0.043	40.174	0.004	0.004	0.000	0.000	0.000	0.000
230	A	936	THR	0	-0.054	-0.015	43.460	0.000	0.000	0.000	0.000	0.000	0.000
231	A	937	ALA	0	-0.027	-0.012	38.896	0.002	0.002	0.000	0.000	0.000	0.000
232	A	938	GLY	0	0.086	0.037	37.601	0.000	0.000	0.000	0.000	0.000	0.000
233	A	939	LEU	0	0.016	0.012	38.445	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	940	THR	0	-0.027	-0.025	37.459	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	941	MET	0	0.063	0.031	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	942	HIS	0	0.059	0.039	37.628	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	943	ALA	0	0.015	0.014	40.806	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	944	SER	0	-0.011	0.001	36.533	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	945	ILE	0	0.020	0.004	36.231	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	946	LEU	0	-0.018	-0.009	39.748	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	947	ALA	0	-0.010	0.005	42.412	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	948	TYR	0	0.017	0.004	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	949	MET	0	-0.025	-0.019	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	950	PHE	0	0.017	-0.011	43.664	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	951	ASN	0	-0.010	-0.008	43.459	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	952	LEU	0	-0.027	-0.004	41.188	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	953	VAL	0	-0.051	-0.027	45.293	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	954	GLU	-1	-0.897	-0.939	48.847	0.030	0.030	0.000	0.000	0.000	0.000
249	A	955	GLU	-1	-0.849	-0.905	44.813	0.033	0.033	0.000	0.000	0.000	0.000
250	A	956	GLY	0	-0.046	-0.017	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	957	LYS	1	0.836	0.916	43.568	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	958	ILE	0	-0.037	-0.008	45.485	0.000	0.000	0.000	0.000	0.000	0.000
253	A	959	SER	0	0.004	-0.001	47.588	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	960	THR	0	-0.023	0.006	48.127	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	961	SER	0	0.036	0.015	50.819	0.001	0.001	0.000	0.000	0.000	0.000
256	A	962	LEU	0	0.030	0.004	47.843	0.000	0.000	0.000	0.000	0.000	0.000
257	A	963	ASN	0	-0.015	0.012	51.706	0.000	0.000	0.000	0.000	0.000	0.000
258	A	964	PRO	0	0.023	0.004	53.419	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	965	GLY	0	-0.012	0.004	56.204	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	966	ASN	0	-0.061	-0.035	59.083	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	967	PRO	0	0.008	0.012	57.995	0.001	0.001	0.000	0.000	0.000	0.000
262	A	968	VAL	0	0.032	0.018	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	969	ASN	0	-0.024	-0.009	56.852	0.001	0.001	0.000	0.000	0.000	0.000
264	A	970	ASN	0	0.060	0.012	51.432	0.000	0.000	0.000	0.000	0.000	0.000
265	A	971	GLN	0	0.024	0.025	53.197	0.001	0.001	0.000	0.000	0.000	0.000
266	A	972	ILE	0	0.028	0.013	54.755	0.001	0.001	0.000	0.000	0.000	0.000
267	A	973	PHE	0	0.013	0.003	52.459	0.000	0.000	0.000	0.000	0.000	0.000
268	A	974	LEU	0	0.011	0.004	49.636	0.001	0.001	0.000	0.000	0.000	0.000
269	A	975	GLN	0	-0.016	-0.016	53.689	0.000	0.000	0.000	0.000	0.000	0.000
270	A	976	GLU	-1	-0.941	-0.967	56.033	0.026	0.026	0.000	0.000	0.000	0.000
271	A	977	TYR	0	-0.061	-0.024	49.586	0.000	0.000	0.000	0.000	0.000	0.000
272	A	978	VAL	0	0.048	0.005	51.013	0.001	0.001	0.000	0.000	0.000	0.000
273	A	979	ALA	0	-0.002	0.001	53.716	0.001	0.001	0.000	0.000	0.000	0.000
274	A	980	ASN	0	0.009	-0.010	57.179	0.000	0.000	0.000	0.000	0.000	0.000
275	A	981	LEU	0	-0.020	0.021	50.725	0.000	0.000	0.000	0.000	0.000	0.000
276	A	982	LEU	0	0.021	0.006	52.368	0.001	0.001	0.000	0.000	0.000	0.000
277	A	983	LYS	1	0.823	0.907	55.798	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	984	SER	0	-0.068	-0.048	56.827	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	985	ALA	0	-0.034	-0.008	54.269	0.000	0.000	0.000	0.000	0.000	0.000
280	A	986	PHE	0	-0.003	-0.008	53.531	0.000	0.000	0.000	0.000	0.000	0.000
281	A	987	PRO	0	0.028	0.023	58.820	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	988	HIS	0	-0.044	-0.023	59.680	0.000	0.000	0.000	0.000	0.000	0.000
283	A	989	LEU	0	-0.022	0.003	57.329	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	990	GLN	0	0.020	0.012	62.024	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	991	ASP	-1	-0.799	-0.906	63.032	0.027	0.027	0.000	0.000	0.000	0.000
286	A	992	ALA	0	0.017	-0.008	62.938	0.000	0.000	0.000	0.000	0.000	0.000
287	A	993	GLN	0	-0.010	-0.011	61.358	0.001	0.001	0.000	0.000	0.000	0.000
288	A	994	VAL	0	0.030	0.039	57.557	0.001	0.001	0.000	0.000	0.000	0.000
289	A	995	LYS	1	0.973	0.985	58.044	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	996	LEU	0	-0.015	-0.002	58.795	0.000	0.000	0.000	0.000	0.000	0.000
291	A	997	PHE	0	0.041	0.027	50.943	0.000	0.000	0.000	0.000	0.000	0.000
292	A	998	VAL	0	0.027	0.004	53.869	0.001	0.001	0.000	0.000	0.000	0.000
293	A	999	THR	0	-0.040	-0.030	54.004	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1000	GLY	0	0.029	0.017	54.224	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1001	LEU	0	-0.043	-0.001	49.087	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1002	PHE	0	-0.020	-0.024	49.523	0.002	0.002	0.000	0.000	0.000	0.000
297	A	1003	SER	0	-0.032	-0.015	50.994	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1004	LEU	0	-0.002	-0.003	49.043	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1005	ASN	0	-0.088	-0.048	46.637	0.003	0.003	0.000	0.000	0.000	0.000
300	A	1006	GLN	0	0.004	-0.011	44.560	0.001	0.001	0.000	0.000	0.000	0.000
301	A	1007	ASP	-1	-0.874	-0.923	44.708	0.045	0.045	0.000	0.000	0.000	0.000
302	A	1008	ILE	0	0.017	0.005	39.894	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1009	PRO	0	-0.041	-0.026	41.881	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1010	ALA	0	0.065	0.041	44.075	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1011	PHE	0	0.015	0.005	45.106	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1012	LYS	1	0.852	0.914	40.356	-0.066	-0.066	0.000	0.000	0.000	0.000
307	A	1013	GLU	-1	-0.831	-0.912	45.509	0.054	0.054	0.000	0.000	0.000	0.000
308	A	1014	HIS	0	0.008	0.020	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1015	LEU	0	-0.043	-0.025	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1016	ARG	1	0.804	0.879	43.962	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	1017	ASP	-1	-0.879	-0.941	49.469	0.040	0.040	0.000	0.000	0.000	0.000
312	A	1018	PHE	0	-0.011	-0.011	52.455	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1019	LEU	0	-0.027	-0.008	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1020	VAL	0	-0.028	-0.007	52.619	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1021	GLN	0	-0.067	-0.017	55.017	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1022	ILE	0	-0.004	-0.014	54.137	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1023	LYS	1	0.964	0.989	52.566	-0.047	-0.047	0.000	0.000	0.000	0.000
318	A	1024	GLU	-1	-0.946	-0.969	56.196	0.036	0.036	0.000	0.000	0.000	0.000
319	A	1025	PHE	0	-0.087	-0.034	59.229	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	1026	ALA	0	-0.013	-0.002	58.107	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1027	GLY	0	-0.050	-0.030	57.197	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)