FMO DATABASE

FMODB ID: 6G8GZ

Calculation Name: 3KF6-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KF6

Chain ID: B

ChEMBL ID:

UniProt ID: Q0E7J7

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-799672.589368
FMO2-HF: Nuclear repulsion	758065.408772
FMO2-HF: Total energy	-41607.180596
FMO2-MP2: Total energy	-41726.389494

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(B:498:PRO)

Summations of interaction energy for fragment #1(B:498:PRO)

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.
-0.149	3.286	0.098	-1.426	-2.106	0.004

Interaction energy analysis for fragmet #1(B:498:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.012

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	B	499	LEU	0	-0.040	0.116	2.960	-0.796	0.278	0.103	-0.332	-0.845	0.001
4	B	500	GLY	0	0.038	-0.075	3.076	-0.692	1.490	-0.003	-1.071	-1.108	0.003
5	B	501	SER	0	0.015	-0.002	5.107	-0.120	-0.063	-0.002	-0.005	-0.050	0.000
6	B	501	SER	0	-0.004	0.073	7.778	0.025	0.025	0.000	0.000	0.000	0.000
7	B	502	ASP	0	0.059	-0.060	7.899	0.120	0.120	0.000	0.000	0.000	0.000
8	B	502	ASP	-1	-0.812	-0.758	8.511	-0.853	-0.853	0.000	0.000	0.000	0.000
9	B	503	SER	0	0.070	-0.093	10.122	-0.138	-0.138	0.000	0.000	0.000	0.000
10	B	503	SER	0	-0.021	0.093	14.199	0.020	0.020	0.000	0.000	0.000	0.000
11	B	504	ALA	0	0.060	-0.095	12.508	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	504	ALA	0	-0.076	0.100	11.630	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	505	LYS	0	0.075	-0.109	13.333	0.045	0.045	0.000	0.000	0.000	0.000
14	B	505	LYS	1	0.741	0.989	17.010	0.211	0.211	0.000	0.000	0.000	0.000
15	B	506	LEU	0	0.088	-0.103	16.824	-0.027	-0.027	0.000	0.000	0.000	0.000
16	B	506	LEU	0	-0.125	0.089	17.914	0.000	0.000	0.000	0.000	0.000	0.000
17	B	507	ILE	0	-0.011	-0.119	18.485	0.027	0.027	0.000	0.000	0.000	0.000
18	B	507	ILE	0	-0.058	0.091	18.120	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	508	PHE	0	0.134	-0.102	20.197	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	508	PHE	0	-0.099	0.107	23.813	0.002	0.002	0.000	0.000	0.000	0.000
21	B	509	ILE	0	0.139	-0.067	20.670	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	509	ILE	0	-0.095	0.112	19.761	0.000	0.000	0.000	0.000	0.000	0.000
23	B	510	ASN	0	0.040	-0.083	21.661	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	510	ASN	0	-0.113	0.054	26.077	0.003	0.003	0.000	0.000	0.000	0.000
25	B	511	GLN	0	0.091	-0.093	23.117	0.011	0.011	0.000	0.000	0.000	0.000
26	B	511	GLN	0	-0.030	0.107	22.506	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	512	ILE	0	0.105	-0.079	19.788	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	512	ILE	0	-0.090	0.106	17.797	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	513	ASN	0	0.086	-0.087	20.338	-0.016	-0.016	0.000	0.000	0.000	0.000
30	B	513	ASN	0	-0.092	0.074	22.507	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	514	ASP	0	0.064	-0.103	22.978	0.008	0.008	0.000	0.000	0.000	0.000
32	B	514	ASP	-1	-0.953	-0.838	23.673	-0.132	-0.132	0.000	0.000	0.000	0.000
33	B	515	CYS	0	0.039	-0.130	19.495	0.012	0.012	0.000	0.000	0.000	0.000
34	B	515	CYS	0	-0.085	0.144	18.672	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	516	LYS	0	0.078	-0.071	19.729	0.006	0.006	0.000	0.000	0.000	0.000
36	B	516	LYS	1	0.896	1.061	19.074	0.125	0.125	0.000	0.000	0.000	0.000
37	B	517	ASP	0	0.058	-0.098	16.958	-0.036	-0.036	0.000	0.000	0.000	0.000
38	B	517	ASP	-1	-0.861	-0.776	17.118	-0.190	-0.190	0.000	0.000	0.000	0.000
39	B	518	GLY	0	-0.020	-0.123	12.677	0.020	0.020	0.000	0.000	0.000	0.000
40	B	519	GLN	0	0.099	0.007	12.043	-0.107	-0.107	0.000	0.000	0.000	0.000
41	B	519	GLN	0	-0.052	0.107	15.655	0.023	0.023	0.000	0.000	0.000	0.000
42	B	520	LYS	0	0.151	-0.089	11.178	0.001	0.001	0.000	0.000	0.000	0.000
43	B	520	LYS	1	0.666	1.000	7.182	1.117	1.117	0.000	0.000	0.000	0.000
44	B	521	LEU	0	0.009	-0.135	12.103	0.069	0.069	0.000	0.000	0.000	0.000
45	B	521	LEU	0	-0.061	0.118	14.356	0.011	0.011	0.000	0.000	0.000	0.000
46	B	522	ARG	0	0.138	-0.060	12.601	-0.082	-0.082	0.000	0.000	0.000	0.000
47	B	522	ARG	1	0.801	1.006	13.680	0.265	0.265	0.000	0.000	0.000	0.000
48	B	523	PHE	0	0.039	-0.080	14.736	0.032	0.032	0.000	0.000	0.000	0.000
49	B	523	PHE	0	-0.048	0.095	14.781	0.003	0.003	0.000	0.000	0.000	0.000
50	B	524	LEU	0	0.107	-0.109	16.806	-0.023	-0.023	0.000	0.000	0.000	0.000
51	B	524	LEU	0	-0.140	0.094	19.737	0.004	0.004	0.000	0.000	0.000	0.000
52	B	525	GLY	0	0.017	-0.116	19.487	0.009	0.009	0.000	0.000	0.000	0.000
53	B	526	CYS	0	0.146	0.004	21.128	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	526	CYS	0	-0.175	0.113	25.044	0.005	0.005	0.000	0.000	0.000	0.000
55	B	527	VAL	0	0.109	-0.115	22.023	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	527	VAL	0	-0.077	0.136	20.294	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	528	GLN	0	0.122	-0.064	22.807	0.012	0.012	0.000	0.000	0.000	0.000
58	B	528	GLN	0	-0.072	0.101	24.858	0.002	0.002	0.000	0.000	0.000	0.000
59	B	529	SER	0	0.028	-0.106	23.423	0.012	0.012	0.000	0.000	0.000	0.000
60	B	529	SER	0	-0.051	0.044	23.665	0.004	0.004	0.000	0.000	0.000	0.000
61	B	530	TYR	0	0.031	-0.087	20.902	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	530	TYR	0	-0.021	0.120	17.023	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	531	LYS	0	0.083	-0.071	20.984	0.011	0.011	0.000	0.000	0.000	0.000
64	B	531	LYS	1	0.890	1.051	23.272	0.108	0.108	0.000	0.000	0.000	0.000
65	B	532	ASN	0	0.032	-0.054	20.660	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	532	ASN	0	-0.088	0.050	21.406	0.003	0.003	0.000	0.000	0.000	0.000
67	B	533	GLY	0	0.148	-0.047	16.484	0.002	0.002	0.000	0.000	0.000	0.000
68	B	534	ILE	0	0.065	-0.003	15.711	-0.039	-0.039	0.000	0.000	0.000	0.000
69	B	534	ILE	0	-0.089	0.107	16.606	0.003	0.003	0.000	0.000	0.000	0.000
70	B	535	LEU	0	0.145	-0.104	17.410	0.028	0.028	0.000	0.000	0.000	0.000
71	B	535	LEU	0	-0.100	0.113	16.429	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	536	ARG	0	0.124	-0.085	18.455	-0.021	-0.021	0.000	0.000	0.000	0.000
73	B	536	ARG	1	0.777	1.024	22.510	0.131	0.131	0.000	0.000	0.000	0.000
74	B	537	LEU	0	0.056	-0.109	20.134	0.015	0.015	0.000	0.000	0.000	0.000
75	B	537	LEU	0	-0.027	0.114	17.317	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	538	ILE	0	0.044	-0.101	21.257	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	538	ILE	0	-0.102	0.095	25.093	0.002	0.002	0.000	0.000	0.000	0.000
78	B	539	ASP	0	0.090	-0.120	24.209	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	539	ASP	-1	-0.916	-0.813	23.878	-0.140	-0.140	0.000	0.000	0.000	0.000
80	B	540	GLY	0	0.022	-0.078	25.826	0.003	0.003	0.000	0.000	0.000	0.000
81	B	541	SER	0	-0.003	0.008	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	541	SER	0	-0.015	0.097	31.369	0.002	0.002	0.000	0.000	0.000	0.000
83	B	542	SER	0	-0.009	-0.087	26.698	0.005	0.005	0.000	0.000	0.000	0.000
84	B	542	SER	0	0.004	0.067	25.900	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	543	SER	0	-0.024	-0.100	23.785	0.001	0.001	0.000	0.000	0.000	0.000
86	B	543	SER	0	-0.001	0.063	24.197	0.005	0.005	0.000	0.000	0.000	0.000
87	B	544	VAL	0	0.027	-0.097	19.739	0.012	0.012	0.000	0.000	0.000	0.000
88	B	544	VAL	0	-0.038	0.119	18.007	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	545	THR	0	-0.044	-0.111	19.282	0.001	0.001	0.000	0.000	0.000	0.000
90	B	545	THR	0	-0.036	0.069	18.640	0.008	0.008	0.000	0.000	0.000	0.000
91	B	546	CYS	0	0.168	-0.070	15.251	-0.015	-0.015	0.000	0.000	0.000	0.000
92	B	546	CYS	0	-0.140	0.086	14.549	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	547	ASP	0	0.133	-0.085	14.081	0.033	0.033	0.000	0.000	0.000	0.000
94	B	547	ASP	-1	-0.849	-0.760	13.238	-0.291	-0.291	0.000	0.000	0.000	0.000
95	B	548	VAL	0	0.036	-0.107	11.520	-0.082	-0.082	0.000	0.000	0.000	0.000
96	B	548	VAL	0	-0.098	0.083	12.407	0.002	0.002	0.000	0.000	0.000	0.000
97	B	549	THR	0	0.071	-0.079	12.081	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	549	THR	0	-0.040	0.047	12.552	0.018	0.018	0.000	0.000	0.000	0.000
99	B	550	VAL	0	-0.008	-0.110	8.031	0.077	0.077	0.000	0.000	0.000	0.000
100	B	550	VAL	0	-0.036	0.109	7.061	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	551	VAL	0	0.078	-0.084	8.139	-0.033	-0.033	0.000	0.000	0.000	0.000
102	B	551	VAL	0	-0.127	0.076	7.667	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	552	LEU	0	0.090	-0.133	9.561	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	552	LEU	0	-0.105	0.114	13.569	0.007	0.007	0.000	0.000	0.000	0.000
105	B	553	PRO	0	-0.066	-0.136	12.837	0.001	0.001	0.000	0.000	0.000	0.000
106	B	554	ASP	0	0.051	0.007	14.397	0.012	0.012	0.000	0.000	0.000	0.000
107	B	554	ASP	-1	-0.933	-0.840	14.649	-0.166	-0.166	0.000	0.000	0.000	0.000
108	B	555	VAL	0	-0.010	-0.128	16.080	0.020	0.020	0.000	0.000	0.000	0.000
109	B	555	VAL	0	-0.054	0.112	17.444	0.001	0.001	0.000	0.000	0.000	0.000
110	B	556	SER	0	0.010	-0.100	18.990	-0.017	-0.017	0.000	0.000	0.000	0.000
111	B	556	SER	0	-0.033	0.068	23.272	0.001	0.001	0.000	0.000	0.000	0.000
112	B	557	ILE	0	0.135	-0.067	20.005	0.007	0.007	0.000	0.000	0.000	0.000
113	B	557	ILE	0	-0.110	0.086	16.866	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	558	GLN	0	0.124	-0.094	20.954	0.007	0.007	0.000	0.000	0.000	0.000
115	B	558	GLN	0	-0.120	0.106	24.889	0.006	0.006	0.000	0.000	0.000	0.000
116	B	559	LYS	0	0.122	-0.102	24.065	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	559	LYS	1	0.757	1.025	26.664	0.100	0.100	0.000	0.000	0.000	0.000
118	B	560	HIS	0	-0.052	-0.109	25.718	0.005	0.005	0.000	0.000	0.000	0.000
119	B	560	HIS	0	-0.091	0.069	27.716	0.006	0.006	0.000	0.000	0.000	0.000
120	B	561	GLU	0	0.182	-0.074	23.523	0.007	0.007	0.000	0.000	0.000	0.000
121	B	561	GLU	-1	-0.859	-0.791	20.990	-0.153	-0.153	0.000	0.000	0.000	0.000
122	B	562	TRP	0	0.067	-0.112	22.181	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	562	TRP	0	-0.084	0.094	22.410	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	563	LEU	0	0.054	-0.135	17.712	0.011	0.011	0.000	0.000	0.000	0.000
125	B	563	LEU	0	-0.007	0.149	16.505	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	564	ASN	0	0.139	-0.057	16.234	0.006	0.006	0.000	0.000	0.000	0.000
127	B	564	ASN	0	-0.111	0.068	15.338	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	565	ILE	0	0.039	-0.109	12.840	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	565	ILE	0	-0.034	0.132	12.216	0.000	0.000	0.000	0.000	0.000	0.000
130	B	566	VAL	0	0.085	-0.117	10.208	0.065	0.065	0.000	0.000	0.000	0.000
131	B	566	VAL	0	-0.109	0.099	9.282	0.000	0.000	0.000	0.000	0.000	0.000
132	B	567	GLY	0	0.050	-0.075	8.908	-0.085	-0.085	0.000	0.000	0.000	0.000
133	B	568	ARG	0	0.043	-0.006	9.961	0.013	0.013	0.000	0.000	0.000	0.000
134	B	568	ARG	1	0.761	0.972	6.832	1.125	1.125	0.000	0.000	0.000	0.000
135	B	569	LYS	0	0.140	-0.087	11.516	0.002	0.002	0.000	0.000	0.000	0.000
136	B	569	LYS	1	0.689	1.015	16.289	0.191	0.191	0.000	0.000	0.000	0.000
137	B	570	ARG	0	0.087	-0.091	14.971	-0.012	-0.012	0.000	0.000	0.000	0.000
138	B	570	ARG	1	0.677	0.922	12.312	0.318	0.318	0.000	0.000	0.000	0.000
139	B	571	GLN	0	0.116	-0.051	15.624	0.020	0.020	0.000	0.000	0.000	0.000
140	B	571	GLN	0	-0.107	0.059	18.897	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	572	ASP	0	0.059	-0.133	19.289	-0.023	-0.023	0.000	0.000	0.000	0.000
142	B	572	ASP	-1	-0.917	-0.796	23.133	-0.148	-0.148	0.000	0.000	0.000	0.000
143	B	573	GLY	0	-0.003	-0.114	21.624	0.008	0.008	0.000	0.000	0.000	0.000
144	B	574	ILE	0	0.058	0.008	18.157	0.005	0.005	0.000	0.000	0.000	0.000
145	B	574	ILE	0	-0.108	0.093	15.723	0.003	0.003	0.000	0.000	0.000	0.000
146	B	575	VAL	0	0.072	-0.113	14.370	0.006	0.006	0.000	0.000	0.000	0.000
147	B	575	VAL	0	-0.068	0.095	12.518	0.003	0.003	0.000	0.000	0.000	0.000
148	B	576	ASP	0	0.129	-0.070	10.574	0.060	0.060	0.000	0.000	0.000	0.000
149	B	576	ASP	-1	-0.880	-0.775	9.513	-0.457	-0.457	0.000	0.000	0.000	0.000
150	B	577	VAL	0	0.044	-0.111	9.678	-0.105	-0.105	0.000	0.000	0.000	0.000
151	B	577	VAL	0	-0.100	0.107	9.348	0.016	0.016	0.000	0.000	0.000	0.000
152	B	578	LEU	0	0.068	-0.103	5.670	0.025	0.025	0.000	0.000	0.000	0.000
153	B	578	LEU	0	-0.100	0.088	4.096	-0.193	-0.071	0.000	-0.018	-0.103	0.000
154	B	579	LEU	0	0.038	-0.125	5.644	-0.096	-0.096	0.000	0.000	0.000	0.000
155	B	579	LEU	0	-0.073	0.082	6.415	0.032	0.032	0.000	0.000	0.000	0.000
156	B	580	ILE	0	0.101	-0.093	8.389	0.019	0.019	0.000	0.000	0.000	0.000
157	B	580	ILE	0	0.003	0.146	10.790	0.006	0.006	0.000	0.000	0.000	0.000
158	B	581	ARG	0	-0.013	-0.128	11.970	0.004	0.004	0.000	0.000	0.000	0.000
159	B	581	ARG	1	0.879	1.062	10.151	0.308	0.308	0.000	0.000	0.000	0.000
160	B	582	SER	0	0.101	-0.051	14.869	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	582	SER	0	0.000	0.069	19.148	0.007	0.007	0.000	0.000	0.000	0.000
162	B	583	ALA	0	0.028	-0.087	18.582	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	583	ALA	0	-0.092	0.067	19.787	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	584	VAL	0	0.056	-0.139	21.028	0.007	0.007	0.000	0.000	0.000	0.000
165	B	584	VAL	0	-0.044	0.146	22.649	0.001	0.001	0.000	0.000	0.000	0.000
166	B	585	GLY	0	0.005	-0.105	24.217	0.002	0.002	0.000	0.000	0.000	0.000
167	B	586	ILE	0	0.066	0.002	24.316	0.009	0.009	0.000	0.000	0.000	0.000
168	B	586	ILE	0	-0.082	0.108	21.922	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	587	ASN	0	0.158	-0.041	25.680	0.001	0.001	0.000	0.000	0.000	0.000
170	B	587	ASN	0	-0.083	0.072	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	588	LEU	0	0.066	-0.115	26.542	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	588	LEU	0	-0.059	0.119	24.713	0.001	0.001	0.000	0.000	0.000	0.000
173	B	589	PRO	0	-0.013	-0.123	27.575	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	590	ARG	0	0.128	0.029	29.632	0.000	0.000	0.000	0.000	0.000	0.000
175	B	590	ARG	1	0.846	1.038	29.348	0.071	0.071	0.000	0.000	0.000	0.000
176	B	591	TYR	0	0.112	-0.078	24.988	0.002	0.002	0.000	0.000	0.000	0.000
177	B	591	TYR	0	-0.083	0.096	19.903	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	592	ARG	0	0.107	-0.076	25.576	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	592	ARG	1	0.892	1.068	26.966	0.093	0.093	0.000	0.000	0.000	0.000
180	B	593	GLN	0	0.152	-0.046	27.016	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	593	GLN	0	-0.073	0.112	30.184	0.001	0.001	0.000	0.000	0.000	0.000
182	B	594	MET	0	0.093	-0.080	26.421	0.004	0.004	0.000	0.000	0.000	0.000
183	B	594	MET	0	-0.102	0.072	25.754	0.000	0.000	0.000	0.000	0.000	0.000
184	B	595	VAL	0	0.061	-0.113	23.979	0.002	0.002	0.000	0.000	0.000	0.000
185	B	595	VAL	0	-0.085	0.094	22.141	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	596	SER	0	0.049	-0.074	24.700	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	596	SER	0	-0.070	0.027	28.576	0.002	0.002	0.000	0.000	0.000	0.000
188	B	597	GLU	0	0.097	-0.070	27.986	0.000	0.000	0.000	0.000	0.000	0.000
189	B	597	GLU	-1	-0.968	-0.857	29.419	-0.079	-0.079	0.000	0.000	0.000	0.000
190	B	598	ARG	0	0.056	-0.079	24.753	0.008	0.008	0.000	0.000	0.000	0.000
191	B	598	ARG	1	0.853	1.035	20.062	0.140	0.140	0.000	0.000	0.000	0.000
192	B	599	GLN	0	0.042	-0.087	25.169	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	599	GLN	0	-0.118	0.071	22.642	0.008	0.008	0.000	0.000	0.000	0.000
194	B	600	LYS	0	-0.003	-0.123	26.535	0.001	0.001	0.000	0.000	0.000	0.000
195	B	600	LYS	1	0.851	1.042	30.210	0.087	0.087	0.000	0.000	0.000	0.000
196	B	601	CYS	0	0.096	-0.079	28.891	0.006	0.006	0.000	0.000	0.000	0.000
197	B	601	CYS	0	-0.156	0.066	29.005	0.002	0.002	0.000	0.000	0.000	0.000
198	B	602	ASP	0	-0.129	-0.150	26.624	-0.009	-0.009	0.000	0.000	0.000	0.000
199	B	602	ASP	-1	-0.823	-0.901	29.472	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:498:PRO)