FMO DATABASE

FMODB ID: 9QGZ2

Calculation Name: 6V0K-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6V0K

Chain ID: A

ChEMBL ID:

UniProt ID: A0A348

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4516452.801098
FMO2-HF: Nuclear repulsion	4394755.650745
FMO2-HF: Total energy	-121697.150353
FMO2-MP2: Total energy	-122049.64144

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:660:SER)

Summations of interaction energy for fragment #1(A:660:SER)

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.
-107.771	-102.918	12.072	-8.138	-8.787	-0.098

Interaction energy analysis for fragmet #1(A:660:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.893

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	662	TYR	0	0.076	0.032	3.036	1.219	3.461	0.137	-0.982	-1.398	0.002
4	A	663	GLN	0	0.027	-0.001	2.009	-64.362	-61.834	11.935	-7.130	-7.332	-0.100
5	A	664	ARG	1	0.945	0.977	4.256	30.447	30.530	0.000	-0.026	-0.057	0.000
6	A	665	SER	0	0.003	-0.002	7.306	-0.633	-0.633	0.000	0.000	0.000	0.000
7	A	666	ASP	-1	-0.928	-0.961	10.721	-20.858	-20.858	0.000	0.000	0.000	0.000
8	A	667	TRP	0	-0.082	-0.046	14.214	-0.393	-0.393	0.000	0.000	0.000	0.000
9	A	668	THR	0	-0.021	-0.048	17.185	0.811	0.811	0.000	0.000	0.000	0.000
10	A	669	ALA	0	0.003	-0.011	19.823	0.431	0.431	0.000	0.000	0.000	0.000
11	A	670	ASP	-1	-0.881	-0.936	22.099	-12.817	-12.817	0.000	0.000	0.000	0.000
12	A	671	GLU	-1	-0.847	-0.900	17.089	-17.034	-17.034	0.000	0.000	0.000	0.000
13	A	672	GLU	-1	-0.817	-0.872	21.801	-12.149	-12.149	0.000	0.000	0.000	0.000
14	A	673	GLN	0	-0.004	-0.002	24.233	0.329	0.329	0.000	0.000	0.000	0.000
15	A	674	ILE	0	-0.036	-0.014	22.785	0.419	0.419	0.000	0.000	0.000	0.000
16	A	675	LEU	0	-0.046	-0.026	22.044	0.355	0.355	0.000	0.000	0.000	0.000
17	A	676	LEU	0	-0.014	0.015	25.688	0.388	0.388	0.000	0.000	0.000	0.000
18	A	677	GLY	0	0.059	0.054	28.944	0.397	0.397	0.000	0.000	0.000	0.000
19	A	678	PRO	0	-0.054	-0.040	30.106	0.384	0.384	0.000	0.000	0.000	0.000
20	A	679	PHE	0	0.016	0.008	31.846	0.363	0.363	0.000	0.000	0.000	0.000
21	A	680	ASP	-1	-0.858	-0.948	31.380	-9.493	-9.493	0.000	0.000	0.000	0.000
22	A	681	TYR	0	-0.054	-0.043	34.521	0.278	0.278	0.000	0.000	0.000	0.000
23	A	682	LEU	0	0.003	0.007	36.711	0.277	0.277	0.000	0.000	0.000	0.000
24	A	683	GLU	-1	-0.913	-0.943	36.805	-7.791	-7.791	0.000	0.000	0.000	0.000
25	A	684	SER	0	-0.103	-0.054	38.709	0.221	0.221	0.000	0.000	0.000	0.000
26	A	685	LEU	0	-0.002	0.017	40.465	0.242	0.242	0.000	0.000	0.000	0.000
27	A	686	PRO	0	0.024	0.009	43.359	0.011	0.011	0.000	0.000	0.000	0.000
28	A	687	GLY	0	0.066	0.023	46.426	0.022	0.022	0.000	0.000	0.000	0.000
29	A	688	LYS	1	0.757	0.848	47.373	6.065	6.065	0.000	0.000	0.000	0.000
30	A	689	ASN	0	0.037	0.031	45.391	0.048	0.048	0.000	0.000	0.000	0.000
31	A	690	MET	0	0.025	0.042	47.774	0.031	0.031	0.000	0.000	0.000	0.000
32	A	691	ARG	1	0.956	0.993	43.841	6.918	6.918	0.000	0.000	0.000	0.000
33	A	692	SER	0	0.048	0.023	45.072	0.057	0.057	0.000	0.000	0.000	0.000
34	A	693	GLN	0	0.034	0.011	46.695	0.111	0.111	0.000	0.000	0.000	0.000
35	A	694	LEU	0	-0.017	0.007	48.995	0.118	0.118	0.000	0.000	0.000	0.000
36	A	695	ILE	0	0.055	0.017	44.010	0.083	0.083	0.000	0.000	0.000	0.000
37	A	696	GLN	0	0.001	-0.009	47.581	0.159	0.159	0.000	0.000	0.000	0.000
38	A	697	SER	0	-0.033	-0.021	50.497	0.131	0.131	0.000	0.000	0.000	0.000
39	A	698	PHE	0	0.042	0.012	50.768	0.120	0.120	0.000	0.000	0.000	0.000
40	A	699	ASN	0	0.001	0.010	49.077	0.035	0.035	0.000	0.000	0.000	0.000
41	A	700	THR	0	-0.039	-0.009	51.558	0.019	0.019	0.000	0.000	0.000	0.000
42	A	701	TRP	0	-0.039	-0.032	54.830	0.019	0.019	0.000	0.000	0.000	0.000
43	A	702	LEU	0	-0.022	-0.021	49.443	0.009	0.009	0.000	0.000	0.000	0.000
44	A	703	LYS	1	0.771	0.876	50.955	5.567	5.567	0.000	0.000	0.000	0.000
45	A	704	VAL	0	0.022	0.028	44.790	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	705	PRO	0	0.034	0.016	44.431	0.056	0.056	0.000	0.000	0.000	0.000
47	A	706	THR	0	0.010	-0.016	44.356	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	707	GLU	-1	-0.897	-0.931	39.877	-7.989	-7.989	0.000	0.000	0.000	0.000
49	A	708	SER	0	0.005	-0.027	40.037	-0.190	-0.190	0.000	0.000	0.000	0.000
50	A	709	LEU	0	-0.050	-0.021	41.164	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	710	ASP	-1	-0.879	-0.943	40.278	-7.433	-7.433	0.000	0.000	0.000	0.000
52	A	711	VAL	0	-0.026	-0.010	35.866	-0.138	-0.138	0.000	0.000	0.000	0.000
53	A	712	ILE	0	-0.008	0.000	37.876	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	713	ILE	0	0.003	-0.012	40.242	0.008	0.008	0.000	0.000	0.000	0.000
55	A	714	LYS	1	0.859	0.944	32.081	9.383	9.383	0.000	0.000	0.000	0.000
56	A	715	VAL	0	0.000	0.003	34.786	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	716	ILE	0	-0.025	-0.015	36.731	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	717	SER	0	-0.048	-0.039	39.140	0.016	0.016	0.000	0.000	0.000	0.000
59	A	718	MET	0	0.008	0.011	30.901	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	719	LEU	0	0.038	0.012	34.329	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	720	HIS	0	-0.037	-0.007	36.603	0.215	0.215	0.000	0.000	0.000	0.000
62	A	721	THR	0	-0.008	-0.030	36.595	0.150	0.150	0.000	0.000	0.000	0.000
63	A	722	ALA	0	0.016	0.008	33.675	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	723	SER	0	-0.038	-0.030	35.221	0.043	0.043	0.000	0.000	0.000	0.000
65	A	724	LEU	0	-0.047	-0.023	37.873	0.118	0.118	0.000	0.000	0.000	0.000
66	A	725	LEU	0	0.010	0.010	33.120	0.070	0.070	0.000	0.000	0.000	0.000
67	A	726	ILE	0	-0.052	-0.015	33.070	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	727	ASP	-1	-0.838	-0.921	36.720	-7.312	-7.312	0.000	0.000	0.000	0.000
69	A	728	ASP	-1	-0.770	-0.866	39.847	-7.204	-7.204	0.000	0.000	0.000	0.000
70	A	729	ILE	0	-0.069	-0.016	35.021	0.034	0.034	0.000	0.000	0.000	0.000
71	A	730	GLN	0	-0.022	-0.004	36.675	0.250	0.250	0.000	0.000	0.000	0.000
72	A	731	ASP	-1	-0.804	-0.888	40.651	-6.770	-6.770	0.000	0.000	0.000	0.000
73	A	732	GLN	0	-0.118	-0.070	40.392	0.196	0.196	0.000	0.000	0.000	0.000
74	A	733	SER	0	0.010	-0.012	43.753	0.061	0.061	0.000	0.000	0.000	0.000
75	A	734	ILE	0	-0.063	-0.032	44.132	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	735	LEU	0	-0.023	-0.006	45.322	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	736	ARG	1	0.871	0.893	42.157	7.087	7.087	0.000	0.000	0.000	0.000
78	A	737	ARG	1	0.805	0.901	41.695	7.258	7.258	0.000	0.000	0.000	0.000
79	A	738	GLY	0	0.051	0.037	47.098	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	739	GLN	0	-0.056	-0.009	44.372	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	740	PRO	0	0.046	0.022	42.156	0.021	0.021	0.000	0.000	0.000	0.000
82	A	741	VAL	0	0.039	0.051	40.826	-0.168	-0.168	0.000	0.000	0.000	0.000
83	A	742	ALA	0	0.075	0.042	36.003	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	743	HIS	0	-0.030	-0.028	35.699	-0.316	-0.316	0.000	0.000	0.000	0.000
85	A	744	SER	0	-0.085	-0.049	36.762	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	745	ILE	0	-0.020	0.005	35.777	0.042	0.042	0.000	0.000	0.000	0.000
87	A	746	PHE	0	0.017	0.001	31.358	-0.155	-0.155	0.000	0.000	0.000	0.000
88	A	747	GLY	0	0.030	0.027	31.986	-0.329	-0.329	0.000	0.000	0.000	0.000
89	A	748	THR	0	0.013	-0.020	33.229	-0.215	-0.215	0.000	0.000	0.000	0.000
90	A	749	ALA	0	0.008	0.007	28.846	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	750	GLN	0	0.009	0.002	27.545	-0.516	-0.516	0.000	0.000	0.000	0.000
92	A	751	ALA	0	0.044	0.029	29.480	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	752	MET	0	0.021	0.004	31.275	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	753	ASN	0	-0.030	-0.011	24.271	-0.125	-0.125	0.000	0.000	0.000	0.000
95	A	754	SER	0	-0.014	-0.014	27.767	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	755	GLY	0	0.052	0.019	29.181	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	756	ASN	0	-0.038	-0.034	28.895	0.152	0.152	0.000	0.000	0.000	0.000
98	A	757	TYR	0	-0.070	-0.059	22.782	-0.187	-0.187	0.000	0.000	0.000	0.000
99	A	758	VAL	0	0.032	0.010	27.094	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	759	TYR	0	0.003	-0.002	29.994	0.202	0.202	0.000	0.000	0.000	0.000
101	A	760	PHE	0	0.002	0.012	26.328	0.131	0.131	0.000	0.000	0.000	0.000
102	A	761	LEU	0	-0.024	-0.004	25.026	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	762	ALA	0	0.025	0.007	28.366	0.092	0.092	0.000	0.000	0.000	0.000
104	A	763	LEU	0	-0.021	0.004	28.493	0.210	0.210	0.000	0.000	0.000	0.000
105	A	764	ARG	1	0.966	0.975	22.666	12.314	12.314	0.000	0.000	0.000	0.000
106	A	765	GLU	-1	-0.809	-0.882	28.623	-9.574	-9.574	0.000	0.000	0.000	0.000
107	A	766	VAL	0	0.037	0.006	31.755	0.169	0.169	0.000	0.000	0.000	0.000
108	A	767	GLN	0	-0.024	-0.018	27.492	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	768	LYS	1	0.816	0.901	30.511	9.847	9.847	0.000	0.000	0.000	0.000
110	A	769	LEU	0	-0.015	0.005	33.514	0.100	0.100	0.000	0.000	0.000	0.000
111	A	770	GLN	0	-0.068	-0.025	33.362	0.020	0.020	0.000	0.000	0.000	0.000
112	A	771	ASN	0	-0.008	-0.012	35.586	0.119	0.119	0.000	0.000	0.000	0.000
113	A	772	PRO	0	-0.010	-0.015	36.756	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	773	LYS	1	0.870	0.944	37.834	6.919	6.919	0.000	0.000	0.000	0.000
115	A	774	ALA	0	0.030	0.014	37.145	0.048	0.048	0.000	0.000	0.000	0.000
116	A	775	ILE	0	0.011	0.011	32.456	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	776	SER	0	0.036	0.008	35.587	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	777	ILE	0	0.014	0.023	38.107	0.058	0.058	0.000	0.000	0.000	0.000
119	A	778	TYR	0	-0.007	-0.016	31.933	0.092	0.092	0.000	0.000	0.000	0.000
120	A	779	VAL	0	-0.005	-0.008	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	780	ASP	-1	-0.904	-0.950	36.458	-7.452	-7.452	0.000	0.000	0.000	0.000
122	A	781	SER	0	-0.018	-0.024	39.962	0.162	0.162	0.000	0.000	0.000	0.000
123	A	782	LEU	0	-0.001	-0.003	34.883	0.095	0.095	0.000	0.000	0.000	0.000
124	A	783	ILE	0	-0.034	0.000	36.614	0.006	0.006	0.000	0.000	0.000	0.000
125	A	784	ASP	-1	-0.868	-0.937	39.052	-6.829	-6.829	0.000	0.000	0.000	0.000
126	A	785	LEU	0	-0.009	0.000	38.721	0.112	0.112	0.000	0.000	0.000	0.000
127	A	786	HIS	0	-0.043	-0.035	35.618	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	787	ARG	1	0.865	0.939	39.976	7.169	7.169	0.000	0.000	0.000	0.000
129	A	788	GLY	0	0.019	0.002	43.032	0.134	0.134	0.000	0.000	0.000	0.000
130	A	789	GLN	0	0.054	0.029	40.626	0.255	0.255	0.000	0.000	0.000	0.000
131	A	790	GLY	0	0.005	0.002	42.563	0.036	0.036	0.000	0.000	0.000	0.000
132	A	791	MET	0	-0.044	-0.026	43.101	0.064	0.064	0.000	0.000	0.000	0.000
133	A	792	GLU	-1	-0.835	-0.925	46.206	-6.308	-6.308	0.000	0.000	0.000	0.000
134	A	793	LEU	0	0.010	-0.003	41.371	0.100	0.100	0.000	0.000	0.000	0.000
135	A	794	PHE	0	-0.004	0.013	45.600	0.087	0.087	0.000	0.000	0.000	0.000
136	A	795	TRP	0	-0.001	0.006	47.210	0.090	0.090	0.000	0.000	0.000	0.000
137	A	796	ARG	1	0.768	0.861	43.589	6.872	6.872	0.000	0.000	0.000	0.000
138	A	797	ASP	-1	-0.831	-0.897	44.813	-6.694	-6.694	0.000	0.000	0.000	0.000
139	A	798	SER	0	-0.080	-0.057	48.368	0.102	0.102	0.000	0.000	0.000	0.000
140	A	799	LEU	0	-0.054	-0.033	51.109	0.139	0.139	0.000	0.000	0.000	0.000
141	A	800	MET	0	-0.047	-0.010	53.410	0.193	0.193	0.000	0.000	0.000	0.000
142	A	801	CYS	0	-0.004	0.002	54.415	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	802	PRO	0	0.029	0.049	53.854	0.085	0.085	0.000	0.000	0.000	0.000
144	A	803	THR	0	-0.007	-0.023	56.118	0.100	0.100	0.000	0.000	0.000	0.000
145	A	804	GLU	-1	-0.800	-0.883	57.428	-5.098	-5.098	0.000	0.000	0.000	0.000
146	A	805	GLU	-1	-0.868	-0.948	57.533	-5.176	-5.176	0.000	0.000	0.000	0.000
147	A	806	GLN	0	0.060	0.041	54.090	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	807	TYR	0	-0.014	-0.025	52.034	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	808	LEU	0	-0.017	-0.008	52.933	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	809	ASP	-1	-0.895	-0.946	51.895	-5.798	-5.798	0.000	0.000	0.000	0.000
151	A	810	MET	0	-0.102	-0.016	47.978	-0.187	-0.187	0.000	0.000	0.000	0.000
152	A	811	VAL	0	0.046	0.018	48.336	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	812	ALA	0	-0.016	-0.015	49.125	-0.109	-0.109	0.000	0.000	0.000	0.000
154	A	813	ASN	0	-0.055	-0.013	45.615	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	814	LYS	1	0.858	0.920	43.307	6.858	6.858	0.000	0.000	0.000	0.000
156	A	815	THR	0	-0.061	-0.042	44.411	-0.181	-0.181	0.000	0.000	0.000	0.000
157	A	816	GLY	0	-0.014	-0.010	46.831	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	817	GLY	0	0.074	0.048	44.135	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	818	LEU	0	0.004	-0.004	39.698	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	819	PHE	0	-0.032	-0.023	43.379	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	820	CYS	0	-0.066	-0.035	45.764	0.092	0.092	0.000	0.000	0.000	0.000
162	A	821	LEU	0	0.023	0.029	38.291	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	822	ALA	0	0.017	0.001	42.802	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	823	ILE	0	0.026	0.008	44.090	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	824	GLN	0	0.008	0.004	44.141	0.062	0.062	0.000	0.000	0.000	0.000
166	A	825	LEU	0	0.011	0.008	38.876	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	826	MET	0	-0.034	-0.005	42.805	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	827	GLN	0	0.031	0.001	45.840	0.119	0.119	0.000	0.000	0.000	0.000
169	A	828	ALA	0	-0.074	-0.032	42.394	0.041	0.041	0.000	0.000	0.000	0.000
170	A	829	GLU	-1	-0.769	-0.868	41.276	-7.616	-7.616	0.000	0.000	0.000	0.000
171	A	830	ALA	0	-0.003	0.023	44.633	0.064	0.064	0.000	0.000	0.000	0.000
172	A	831	THR	0	-0.031	-0.026	48.478	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	832	ILE	0	-0.017	0.002	50.815	0.104	0.104	0.000	0.000	0.000	0.000
174	A	833	GLN	0	-0.002	-0.001	52.637	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	834	VAL	0	-0.025	-0.020	54.061	0.127	0.127	0.000	0.000	0.000	0.000
176	A	835	ASP	-1	-0.845	-0.925	52.105	-6.079	-6.079	0.000	0.000	0.000	0.000
177	A	836	PHE	0	0.020	-0.003	52.262	0.127	0.127	0.000	0.000	0.000	0.000
178	A	837	ILE	0	-0.011	-0.009	48.334	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	838	PRO	0	0.000	-0.005	51.608	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	839	LEU	0	0.015	0.022	54.767	0.029	0.029	0.000	0.000	0.000	0.000
181	A	840	VAL	0	-0.026	-0.012	49.311	0.016	0.016	0.000	0.000	0.000	0.000
182	A	841	ARG	1	0.956	0.968	47.041	6.330	6.330	0.000	0.000	0.000	0.000
183	A	842	LEU	0	0.014	0.023	51.884	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	843	LEU	0	0.001	-0.012	53.334	0.028	0.028	0.000	0.000	0.000	0.000
185	A	844	GLY	0	0.010	0.004	50.685	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	845	ILE	0	0.003	-0.001	51.490	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	846	ILE	0	-0.021	-0.010	53.994	0.045	0.045	0.000	0.000	0.000	0.000
188	A	847	PHE	0	0.031	-0.006	49.181	0.018	0.018	0.000	0.000	0.000	0.000
189	A	848	GLN	0	0.019	0.011	49.534	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	849	ILE	0	0.010	0.012	52.779	0.031	0.031	0.000	0.000	0.000	0.000
191	A	850	CYS	0	-0.047	-0.025	56.121	0.110	0.110	0.000	0.000	0.000	0.000
192	A	851	ASP	-1	-0.840	-0.924	50.832	-6.122	-6.122	0.000	0.000	0.000	0.000
193	A	852	ASP	-1	-0.741	-0.853	53.189	-5.806	-5.806	0.000	0.000	0.000	0.000
194	A	853	TYR	0	-0.030	-0.008	55.062	0.105	0.105	0.000	0.000	0.000	0.000
195	A	854	LEU	0	0.007	-0.005	56.104	0.074	0.074	0.000	0.000	0.000	0.000
196	A	855	ASN	0	-0.023	0.002	51.806	0.070	0.070	0.000	0.000	0.000	0.000
197	A	856	LEU	0	0.021	0.004	55.347	0.035	0.035	0.000	0.000	0.000	0.000
198	A	857	LYS	1	0.788	0.892	58.636	4.969	4.969	0.000	0.000	0.000	0.000
199	A	858	SER	0	-0.010	-0.013	57.742	0.042	0.042	0.000	0.000	0.000	0.000
200	A	859	THR	0	0.037	0.020	58.606	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	860	ALA	0	0.056	0.035	56.648	-0.078	-0.078	0.000	0.000	0.000	0.000
202	A	861	TYR	-1	-0.799	-0.895	53.640	-5.988	-5.988	0.000	0.000	0.000	0.000
203	A	862	THR	0	-0.007	-0.002	53.571	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	863	ASP	-1	-0.918	-0.957	54.552	-5.583	-5.583	0.000	0.000	0.000	0.000
205	A	864	ASN	0	-0.102	-0.079	50.534	-0.223	-0.223	0.000	0.000	0.000	0.000
206	A	865	LYS	1	0.782	0.906	49.060	5.990	5.990	0.000	0.000	0.000	0.000
207	A	866	GLY	0	0.058	0.043	50.016	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	867	LEU	0	-0.014	-0.009	52.809	0.064	0.064	0.000	0.000	0.000	0.000
209	A	868	CYS	0	-0.016	-0.005	55.995	0.046	0.046	0.000	0.000	0.000	0.000
210	A	869	GLU	-1	-0.797	-0.898	50.000	-5.983	-5.983	0.000	0.000	0.000	0.000
211	A	870	ASP	-1	-0.801	-0.913	51.518	-6.022	-6.022	0.000	0.000	0.000	0.000
212	A	871	LEU	0	-0.079	-0.045	52.550	0.004	0.004	0.000	0.000	0.000	0.000
213	A	872	THR	0	-0.030	-0.034	49.744	0.016	0.016	0.000	0.000	0.000	0.000
214	A	873	GLU	-1	-0.814	-0.884	47.395	-6.602	-6.602	0.000	0.000	0.000	0.000
215	A	874	GLY	0	-0.029	-0.013	49.208	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	875	LYS	1	0.771	0.879	46.059	6.610	6.610	0.000	0.000	0.000	0.000
217	A	876	PHE	0	-0.019	-0.026	51.689	0.161	0.161	0.000	0.000	0.000	0.000
218	A	877	SER	0	0.064	0.038	53.557	0.030	0.030	0.000	0.000	0.000	0.000
219	A	878	PHE	0	0.027	0.008	54.761	0.106	0.106	0.000	0.000	0.000	0.000
220	A	879	PRO	0	-0.022	-0.014	57.507	0.093	0.093	0.000	0.000	0.000	0.000
221	A	880	ILE	0	0.019	-0.001	55.552	0.119	0.119	0.000	0.000	0.000	0.000
222	A	881	ILE	0	0.020	0.009	55.480	0.090	0.090	0.000	0.000	0.000	0.000
223	A	882	HIS	1	0.891	0.946	59.559	4.844	4.844	0.000	0.000	0.000	0.000
224	A	883	SER	0	-0.024	0.001	62.608	0.116	0.116	0.000	0.000	0.000	0.000
225	A	884	ILE	0	0.017	0.000	58.858	0.078	0.078	0.000	0.000	0.000	0.000
226	A	885	ARG	1	0.816	0.878	59.166	5.198	5.198	0.000	0.000	0.000	0.000
227	A	886	SER	0	-0.073	-0.021	64.507	0.085	0.085	0.000	0.000	0.000	0.000
228	A	887	ASN	0	0.005	-0.013	67.183	0.091	0.091	0.000	0.000	0.000	0.000
229	A	888	PRO	0	0.046	0.024	65.917	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	889	GLY	0	-0.008	0.008	66.695	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	890	ASN	0	-0.033	-0.010	67.495	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	891	ARG	1	0.973	0.979	60.881	4.917	4.917	0.000	0.000	0.000	0.000
233	A	892	GLN	0	0.063	0.052	62.971	-0.094	-0.094	0.000	0.000	0.000	0.000
234	A	893	LEU	0	0.049	0.027	59.955	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	894	ILE	0	0.026	0.013	57.821	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	895	ASN	0	-0.054	-0.041	57.819	-0.144	-0.144	0.000	0.000	0.000	0.000
237	A	896	ILE	0	0.002	0.009	57.954	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	897	LEU	0	0.006	0.006	54.465	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	898	LYS	1	0.913	0.960	53.472	5.564	5.564	0.000	0.000	0.000	0.000
240	A	899	GLN	0	-0.084	-0.048	53.492	-0.109	-0.109	0.000	0.000	0.000	0.000
241	A	900	LYS	1	0.861	0.957	47.875	6.192	6.192	0.000	0.000	0.000	0.000
242	A	901	PRO	0	0.000	0.021	52.206	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	902	ARG	1	0.982	0.994	46.481	6.405	6.405	0.000	0.000	0.000	0.000
244	A	903	GLU	-1	-0.881	-0.937	53.709	-5.622	-5.622	0.000	0.000	0.000	0.000
245	A	904	ASP	-1	-0.765	-0.890	57.446	-5.338	-5.338	0.000	0.000	0.000	0.000
246	A	905	ASP	-1	-0.914	-0.958	59.195	-4.940	-4.940	0.000	0.000	0.000	0.000
247	A	906	ILE	0	-0.032	-0.014	58.721	0.080	0.080	0.000	0.000	0.000	0.000
248	A	907	LYS	1	0.839	0.936	53.670	5.823	5.823	0.000	0.000	0.000	0.000
249	A	908	ARG	1	0.877	0.922	59.782	5.147	5.147	0.000	0.000	0.000	0.000
250	A	909	TYR	0	-0.060	-0.038	63.288	0.087	0.087	0.000	0.000	0.000	0.000
251	A	910	ALA	0	-0.002	-0.008	60.791	0.057	0.057	0.000	0.000	0.000	0.000
252	A	911	LEU	0	0.023	0.014	61.844	0.039	0.039	0.000	0.000	0.000	0.000
253	A	912	SER	0	0.031	0.012	63.410	0.066	0.066	0.000	0.000	0.000	0.000
254	A	913	TYR	0	0.015	0.006	64.711	0.085	0.085	0.000	0.000	0.000	0.000
255	A	914	MET	0	-0.047	-0.007	59.985	0.019	0.019	0.000	0.000	0.000	0.000
256	A	915	GLU	-1	-0.894	-0.932	65.265	-4.688	-4.688	0.000	0.000	0.000	0.000
257	A	916	SER	0	-0.073	-0.044	68.157	0.067	0.067	0.000	0.000	0.000	0.000
258	A	917	THR	0	0.009	0.018	66.211	0.048	0.048	0.000	0.000	0.000	0.000
259	A	918	ASN	0	-0.002	-0.009	68.776	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	919	SER	0	0.005	0.004	63.895	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	920	PHE	0	0.032	0.019	61.085	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	921	GLU	-1	-0.990	-0.991	65.233	-4.457	-4.457	0.000	0.000	0.000	0.000
263	A	922	TYR	0	-0.007	-0.037	63.579	0.034	0.034	0.000	0.000	0.000	0.000
264	A	923	THR	0	-0.003	-0.017	60.645	-0.049	-0.049	0.000	0.000	0.000	0.000
265	A	924	ARG	1	0.928	0.968	63.395	4.655	4.655	0.000	0.000	0.000	0.000
266	A	925	GLY	0	-0.048	-0.018	65.291	0.018	0.018	0.000	0.000	0.000	0.000
267	A	926	VAL	0	0.027	0.013	61.541	0.013	0.013	0.000	0.000	0.000	0.000
268	A	927	VAL	0	0.020	0.008	60.073	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	928	ARG	1	0.950	0.980	62.485	4.566	4.566	0.000	0.000	0.000	0.000
270	A	929	LYS	1	0.858	0.923	63.175	4.954	4.954	0.000	0.000	0.000	0.000
271	A	930	LEU	0	0.023	0.005	58.852	0.000	0.000	0.000	0.000	0.000	0.000
272	A	931	LYS	1	0.807	0.888	60.926	5.069	5.069	0.000	0.000	0.000	0.000
273	A	932	THR	0	-0.029	-0.010	62.601	0.016	0.016	0.000	0.000	0.000	0.000
274	A	933	GLU	-1	-0.790	-0.870	61.821	-5.047	-5.047	0.000	0.000	0.000	0.000
275	A	934	ALA	0	-0.002	0.005	59.456	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	935	ILE	0	-0.013	-0.007	61.023	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	936	ASP	-1	-0.886	-0.947	63.805	-4.664	-4.664	0.000	0.000	0.000	0.000
278	A	937	THR	0	-0.058	-0.038	58.887	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	938	ILE	0	-0.056	-0.029	59.289	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	939	GLN	0	0.017	0.005	61.586	0.031	0.031	0.000	0.000	0.000	0.000
281	A	940	GLY	0	0.014	0.013	64.562	0.048	0.048	0.000	0.000	0.000	0.000
282	A	941	LEU	0	-0.054	-0.022	57.871	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	942	GLU	-1	-0.713	-0.815	61.755	-5.026	-5.026	0.000	0.000	0.000	0.000
284	A	943	LYS	0	-0.014	-0.012	63.712	0.031	0.031	0.000	0.000	0.000	0.000
285	A	944	HIS	1	0.787	0.876	62.801	4.927	4.927	0.000	0.000	0.000	0.000
286	A	945	GLY	0	0.026	0.028	63.145	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	946	LEU	0	-0.043	-0.009	58.235	-0.076	-0.076	0.000	0.000	0.000	0.000
288	A	947	GLU	-1	-0.843	-0.907	59.215	-5.277	-5.277	0.000	0.000	0.000	0.000
289	A	948	GLU	-1	-0.893	-0.948	61.685	-4.829	-4.829	0.000	0.000	0.000	0.000
290	A	949	ASN	0	-0.016	-0.009	56.184	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	950	ILE	0	0.036	0.000	60.574	0.009	0.009	0.000	0.000	0.000	0.000
292	A	951	GLY	0	0.009	0.006	57.157	0.001	0.001	0.000	0.000	0.000	0.000
293	A	952	ILE	0	0.023	-0.003	54.694	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	953	ARG	1	0.803	0.863	57.583	4.959	4.959	0.000	0.000	0.000	0.000
295	A	954	LYS	1	0.938	0.970	59.292	5.235	5.235	0.000	0.000	0.000	0.000
296	A	955	ILE	0	-0.024	-0.009	53.322	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	956	LEU	0	0.025	0.024	56.839	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	957	ALA	0	-0.022	-0.019	58.822	0.045	0.045	0.000	0.000	0.000	0.000
299	A	958	ARG	1	0.888	0.910	52.029	5.896	5.896	0.000	0.000	0.000	0.000
300	A	959	MET	0	-0.030	0.018	53.620	-0.068	-0.068	0.000	0.000	0.000	0.000
301	A	960	SER	0	-0.017	-0.025	58.363	0.073	0.073	0.000	0.000	0.000	0.000
302	A	961	LEU	-1	-0.875	-0.915	61.666	-4.869	-4.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:660:SER)