FMO DATABASE

FMODB ID: Q19RY

Calculation Name: 2WD5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WD5

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CU62

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	OptH
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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136105.835675
FMO2-HF: Nuclear repulsion	2057451.893787
FMO2-HF: Total energy	-78653.941888
FMO2-MP2: Total energy	-78879.989315

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(B:492:LYS)

Summations of interaction energy for fragment #1(B:492:LYS)

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.
35.036	38.507	0.829	-1.645	-2.654	-0.001

Interaction energy analysis for fragmet #1(B:492:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.023 / q_NPA : 0.990

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	494	GLN	0	-0.055	-0.033	3.077	0.663	2.782	0.005	-0.984	-1.139	0.003
4	B	495	LEU	0	0.031	0.013	2.541	2.013	3.060	0.826	-0.617	-1.256	-0.004
5	B	496	LEU	0	0.075	0.055	5.563	2.925	2.925	0.000	0.000	0.000	0.000
6	B	497	ARG	1	0.971	0.981	7.639	23.735	23.735	0.000	0.000	0.000	0.000
7	B	498	ALA	0	0.030	0.023	8.535	1.845	1.845	0.000	0.000	0.000	0.000
8	B	499	ALA	0	-0.021	-0.006	10.240	1.439	1.439	0.000	0.000	0.000	0.000
9	B	500	THR	0	-0.072	-0.039	12.289	1.075	1.075	0.000	0.000	0.000	0.000
10	B	501	GLY	0	0.033	0.028	14.152	0.945	0.945	0.000	0.000	0.000	0.000
11	B	502	LYS	1	0.974	0.959	16.139	12.950	12.950	0.000	0.000	0.000	0.000
12	B	503	ALA	0	-0.008	0.005	17.105	0.094	0.094	0.000	0.000	0.000	0.000
13	B	504	ILE	0	0.042	0.033	17.059	0.286	0.286	0.000	0.000	0.000	0.000
14	B	505	LEU	0	-0.025	-0.019	12.324	-0.185	-0.185	0.000	0.000	0.000	0.000
15	B	506	ASN	0	0.018	0.004	16.327	-0.577	-0.577	0.000	0.000	0.000	0.000
16	B	507	GLY	0	0.092	0.059	19.136	0.320	0.320	0.000	0.000	0.000	0.000
17	B	508	ILE	0	-0.036	-0.021	15.429	0.161	0.161	0.000	0.000	0.000	0.000
18	B	509	ASP	-1	-0.911	-0.972	15.249	-16.695	-16.695	0.000	0.000	0.000	0.000
19	B	510	SER	0	-0.047	-0.031	17.922	0.205	0.205	0.000	0.000	0.000	0.000
20	B	511	ILE	0	0.003	0.011	20.083	0.411	0.411	0.000	0.000	0.000	0.000
21	B	512	ASN	0	0.036	0.010	16.395	0.740	0.740	0.000	0.000	0.000	0.000
22	B	513	LYS	1	0.921	0.969	19.229	13.821	13.821	0.000	0.000	0.000	0.000
23	B	514	VAL	0	0.019	0.013	22.354	0.326	0.326	0.000	0.000	0.000	0.000
24	B	515	LEU	0	-0.014	0.000	21.012	0.424	0.424	0.000	0.000	0.000	0.000
25	B	516	GLU	-1	-0.850	-0.923	19.915	-13.973	-13.973	0.000	0.000	0.000	0.000
26	B	517	HIS	0	-0.036	-0.001	23.483	0.173	0.173	0.000	0.000	0.000	0.000
27	B	518	PHE	0	0.010	-0.020	26.790	0.401	0.401	0.000	0.000	0.000	0.000
28	B	519	ARG	1	0.878	0.941	19.962	13.816	13.816	0.000	0.000	0.000	0.000
29	B	520	ARG	1	0.908	0.951	23.792	12.254	12.254	0.000	0.000	0.000	0.000
30	B	521	LYS	1	0.899	0.942	27.763	9.611	9.611	0.000	0.000	0.000	0.000
31	B	522	GLY	0	0.025	0.042	30.119	0.296	0.296	0.000	0.000	0.000	0.000
32	B	523	ILE	0	-0.033	-0.016	31.395	0.350	0.350	0.000	0.000	0.000	0.000
33	B	524	ASN	0	-0.032	-0.028	31.221	-0.046	-0.046	0.000	0.000	0.000	0.000
34	B	525	GLN	0	0.071	0.035	30.519	-0.384	-0.384	0.000	0.000	0.000	0.000
35	B	526	HIS	0	0.025	0.005	30.041	-0.337	-0.337	0.000	0.000	0.000	0.000
36	B	527	VAL	0	0.016	0.011	27.307	-0.116	-0.116	0.000	0.000	0.000	0.000
37	B	528	GLN	0	-0.005	-0.005	22.616	-0.581	-0.581	0.000	0.000	0.000	0.000
38	B	529	ASN	0	-0.013	-0.004	25.510	-0.708	-0.708	0.000	0.000	0.000	0.000
39	B	530	GLY	0	0.059	0.039	27.751	0.071	0.071	0.000	0.000	0.000	0.000
40	B	531	TYR	0	-0.058	-0.025	19.546	-0.062	-0.062	0.000	0.000	0.000	0.000
41	B	532	HIS	0	-0.020	-0.031	22.294	-0.627	-0.627	0.000	0.000	0.000	0.000
42	B	533	GLY	0	0.036	0.046	18.763	-0.507	-0.507	0.000	0.000	0.000	0.000
43	B	534	ILE	0	-0.045	-0.023	14.948	0.559	0.559	0.000	0.000	0.000	0.000
44	B	535	VAL	0	0.015	-0.001	18.881	-0.274	-0.274	0.000	0.000	0.000	0.000
45	B	536	MET	0	-0.042	-0.023	12.728	-0.116	-0.116	0.000	0.000	0.000	0.000
46	B	537	ASN	0	-0.022	-0.006	13.124	-1.190	-1.190	0.000	0.000	0.000	0.000
47	B	538	ASN	0	-0.048	-0.046	15.676	-0.200	-0.200	0.000	0.000	0.000	0.000
48	B	539	PHE	0	-0.031	-0.016	18.146	0.640	0.640	0.000	0.000	0.000	0.000
49	B	540	GLU	-1	-0.922	-0.967	16.158	-17.107	-17.107	0.000	0.000	0.000	0.000
50	B	541	CYS	0	0.014	-0.003	18.472	0.683	0.683	0.000	0.000	0.000	0.000
51	B	542	GLU	-1	-0.921	-0.953	18.834	-13.813	-13.813	0.000	0.000	0.000	0.000
52	B	543	PRO	0	0.059	0.007	17.267	0.373	0.373	0.000	0.000	0.000	0.000
53	B	544	ALA	0	-0.004	0.019	19.334	0.018	0.018	0.000	0.000	0.000	0.000
54	B	545	PHE	0	0.000	-0.021	22.140	0.407	0.407	0.000	0.000	0.000	0.000
55	B	546	TYR	0	0.018	0.011	15.321	-0.161	-0.161	0.000	0.000	0.000	0.000
56	B	547	THR	0	0.073	0.028	19.764	-0.290	-0.290	0.000	0.000	0.000	0.000
57	B	548	CYS	0	0.013	0.028	21.644	0.098	0.098	0.000	0.000	0.000	0.000
58	B	549	VAL	0	0.035	0.005	21.254	0.233	0.233	0.000	0.000	0.000	0.000
59	B	550	GLU	-1	-0.786	-0.879	17.183	-15.193	-15.193	0.000	0.000	0.000	0.000
60	B	551	VAL	0	-0.064	-0.039	21.002	0.028	0.028	0.000	0.000	0.000	0.000
61	B	552	THR	0	-0.006	0.015	23.809	0.305	0.305	0.000	0.000	0.000	0.000
62	B	553	ALA	0	0.012	0.017	22.704	0.266	0.266	0.000	0.000	0.000	0.000
63	B	554	GLY	0	0.020	0.009	22.634	0.070	0.070	0.000	0.000	0.000	0.000
64	B	555	ASN	0	0.010	-0.018	21.132	-1.024	-1.024	0.000	0.000	0.000	0.000
65	B	556	ARG	1	0.946	0.978	22.339	9.531	9.531	0.000	0.000	0.000	0.000
66	B	557	LEU	0	0.039	0.009	17.854	-0.051	-0.051	0.000	0.000	0.000	0.000
67	B	558	PHE	0	-0.026	-0.040	15.290	-0.581	-0.581	0.000	0.000	0.000	0.000
68	B	559	TYR	0	-0.003	0.021	20.031	0.335	0.335	0.000	0.000	0.000	0.000
69	B	560	HIS	0	0.066	0.029	20.087	-0.626	-0.626	0.000	0.000	0.000	0.000
70	B	561	ILE	0	0.010	0.019	22.078	0.546	0.546	0.000	0.000	0.000	0.000
71	B	562	VAL	0	-0.034	-0.013	24.385	-0.307	-0.307	0.000	0.000	0.000	0.000
72	B	563	ASP	-1	-0.804	-0.907	27.105	-9.749	-9.749	0.000	0.000	0.000	0.000
73	B	564	SER	0	-0.046	-0.054	30.152	0.345	0.345	0.000	0.000	0.000	0.000
74	B	565	ASP	-1	-0.798	-0.920	32.145	-8.232	-8.232	0.000	0.000	0.000	0.000
75	B	566	GLU	-1	-0.879	-0.936	34.374	-7.998	-7.998	0.000	0.000	0.000	0.000
76	B	567	VAL	0	-0.090	-0.032	28.643	-0.087	-0.087	0.000	0.000	0.000	0.000
77	B	568	SER	0	-0.037	-0.046	29.711	-0.330	-0.330	0.000	0.000	0.000	0.000
78	B	569	THR	0	0.003	0.010	30.698	-0.196	-0.196	0.000	0.000	0.000	0.000
79	B	570	LYS	1	0.959	0.997	32.254	8.312	8.312	0.000	0.000	0.000	0.000
80	B	571	ILE	0	0.025	-0.001	25.882	-0.081	-0.081	0.000	0.000	0.000	0.000
81	B	572	LEU	0	0.023	0.005	28.893	-0.207	-0.207	0.000	0.000	0.000	0.000
82	B	573	MET	0	-0.020	0.003	30.861	0.049	0.049	0.000	0.000	0.000	0.000
83	B	574	GLU	-1	-0.912	-0.985	30.301	-8.788	-8.788	0.000	0.000	0.000	0.000
84	B	575	PHE	0	0.013	0.024	24.197	-0.146	-0.146	0.000	0.000	0.000	0.000
85	B	576	ASN	0	0.004	-0.019	29.005	-0.250	-0.250	0.000	0.000	0.000	0.000
86	B	577	LYS	1	0.921	0.988	31.744	8.535	8.535	0.000	0.000	0.000	0.000
87	B	578	MET	0	-0.130	-0.058	28.825	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	579	ASN	0	-0.020	-0.003	29.400	-0.153	-0.153	0.000	0.000	0.000	0.000
89	B	580	LEU	0	-0.029	-0.006	24.571	-0.301	-0.301	0.000	0.000	0.000	0.000
90	B	581	PRO	0	-0.067	-0.042	22.662	0.181	0.181	0.000	0.000	0.000	0.000
91	B	582	GLY	0	0.027	0.033	23.670	-0.307	-0.307	0.000	0.000	0.000	0.000
92	B	583	GLU	-1	-0.919	-0.977	23.566	-10.350	-10.350	0.000	0.000	0.000	0.000
93	B	584	VAL	0	-0.043	-0.025	23.648	-0.508	-0.508	0.000	0.000	0.000	0.000
94	B	585	THR	0	-0.020	0.001	24.970	0.378	0.378	0.000	0.000	0.000	0.000
95	B	586	PHE	0	0.037	0.002	25.491	-0.417	-0.417	0.000	0.000	0.000	0.000
96	B	587	LEU	0	-0.016	0.001	25.032	0.315	0.315	0.000	0.000	0.000	0.000
97	B	588	PRO	0	0.009	-0.001	28.126	-0.208	-0.208	0.000	0.000	0.000	0.000
98	B	589	LEU	0	0.017	0.002	27.889	0.286	0.286	0.000	0.000	0.000	0.000
99	B	590	ASN	0	-0.030	0.007	31.556	0.055	0.055	0.000	0.000	0.000	0.000
100	B	591	LYS	1	0.901	0.955	34.317	7.876	7.876	0.000	0.000	0.000	0.000
101	B	592	LEU	0	-0.067	-0.019	30.001	0.138	0.138	0.000	0.000	0.000	0.000
102	B	593	ASP	-1	-0.915	-0.960	34.666	-7.289	-7.289	0.000	0.000	0.000	0.000
103	B	594	VAL	0	-0.049	-0.016	33.077	-0.057	-0.057	0.000	0.000	0.000	0.000
104	B	595	ARG	1	0.946	0.966	36.503	7.115	7.115	0.000	0.000	0.000	0.000
105	B	596	ASP	-1	-0.916	-0.957	38.235	-7.493	-7.493	0.000	0.000	0.000	0.000
106	B	597	THR	0	-0.061	-0.027	37.622	0.123	0.123	0.000	0.000	0.000	0.000
107	B	598	ALA	0	0.029	0.022	39.218	-0.112	-0.112	0.000	0.000	0.000	0.000
108	B	599	TYR	0	-0.042	-0.054	34.052	-0.034	-0.034	0.000	0.000	0.000	0.000
109	B	600	PRO	0	0.027	0.016	39.524	0.105	0.105	0.000	0.000	0.000	0.000
110	B	601	GLU	-1	-0.931	-0.940	40.774	-6.930	-6.930	0.000	0.000	0.000	0.000
111	B	602	THR	0	-0.081	-0.053	39.300	0.049	0.049	0.000	0.000	0.000	0.000
112	B	603	ASN	0	0.056	0.014	39.953	-0.186	-0.186	0.000	0.000	0.000	0.000
113	B	604	ASP	-1	-0.975	-0.991	38.329	-7.435	-7.435	0.000	0.000	0.000	0.000
114	B	605	ALA	0	-0.006	-0.007	35.579	-0.153	-0.153	0.000	0.000	0.000	0.000
115	B	606	ILE	0	0.003	0.014	30.735	0.071	0.071	0.000	0.000	0.000	0.000
116	B	607	PRO	0	0.057	0.022	32.664	-0.182	-0.182	0.000	0.000	0.000	0.000
117	B	608	MET	0	0.034	0.062	26.111	-0.257	-0.257	0.000	0.000	0.000	0.000
118	B	609	ILE	0	0.023	-0.009	27.460	-0.367	-0.367	0.000	0.000	0.000	0.000
119	B	610	SER	0	-0.096	-0.057	28.137	-0.193	-0.193	0.000	0.000	0.000	0.000
120	B	611	LYS	1	0.923	0.964	25.933	9.864	9.864	0.000	0.000	0.000	0.000
121	B	612	LEU	0	-0.028	0.013	22.329	-0.532	-0.532	0.000	0.000	0.000	0.000
122	B	613	ARG	1	0.923	0.979	20.589	13.232	13.232	0.000	0.000	0.000	0.000
123	B	614	TYR	0	0.010	-0.042	21.770	-0.670	-0.670	0.000	0.000	0.000	0.000
124	B	615	ASN	0	0.021	0.011	23.350	0.819	0.819	0.000	0.000	0.000	0.000
125	B	616	PRO	0	0.091	0.042	25.153	0.050	0.050	0.000	0.000	0.000	0.000
126	B	617	ARG	1	0.933	0.984	24.989	11.267	11.267	0.000	0.000	0.000	0.000
127	B	618	PHE	0	-0.058	-0.038	22.366	0.201	0.201	0.000	0.000	0.000	0.000
128	B	619	ASP	-1	-0.770	-0.861	27.207	-9.364	-9.364	0.000	0.000	0.000	0.000
129	B	620	LYS	1	0.973	0.983	29.725	8.053	8.053	0.000	0.000	0.000	0.000
130	B	621	ALA	0	0.034	0.019	26.573	0.076	0.076	0.000	0.000	0.000	0.000
131	B	622	PHE	0	0.016	0.009	21.438	-0.015	-0.015	0.000	0.000	0.000	0.000
132	B	623	LYS	1	0.955	0.970	27.157	8.617	8.617	0.000	0.000	0.000	0.000
133	B	624	HIS	0	-0.022	0.008	29.224	0.294	0.294	0.000	0.000	0.000	0.000
134	B	625	VAL	0	-0.104	-0.057	24.925	0.104	0.104	0.000	0.000	0.000	0.000
135	B	626	PHE	0	0.021	-0.006	22.752	-0.058	-0.058	0.000	0.000	0.000	0.000
136	B	627	GLY	0	0.004	0.016	28.847	0.126	0.126	0.000	0.000	0.000	0.000
137	B	628	LYS	1	0.888	0.959	32.165	8.110	8.110	0.000	0.000	0.000	0.000
138	B	629	THR	0	0.017	0.014	29.403	0.161	0.161	0.000	0.000	0.000	0.000
139	B	630	LEU	0	0.014	0.004	31.863	-0.120	-0.120	0.000	0.000	0.000	0.000
140	B	631	ILE	0	-0.009	-0.019	27.314	-0.173	-0.173	0.000	0.000	0.000	0.000
141	B	632	CYS	0	-0.033	-0.007	31.688	0.184	0.184	0.000	0.000	0.000	0.000
142	B	633	ARG	1	0.960	0.980	33.164	7.524	7.524	0.000	0.000	0.000	0.000
143	B	634	SER	0	0.048	0.014	34.729	-0.097	-0.097	0.000	0.000	0.000	0.000
144	B	635	MET	0	0.050	0.017	34.718	0.034	0.034	0.000	0.000	0.000	0.000
145	B	636	GLU	-1	-0.981	-0.990	35.964	-6.984	-6.984	0.000	0.000	0.000	0.000
146	B	637	VAL	0	0.089	0.043	37.900	0.106	0.106	0.000	0.000	0.000	0.000
147	B	638	SER	0	0.002	-0.015	35.187	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	639	THR	0	-0.025	-0.009	37.527	0.097	0.097	0.000	0.000	0.000	0.000
149	B	640	GLN	0	-0.015	0.003	40.474	0.038	0.038	0.000	0.000	0.000	0.000
150	B	641	LEU	0	0.023	-0.005	38.619	0.130	0.130	0.000	0.000	0.000	0.000
151	B	642	ALA	0	-0.016	-0.011	38.118	0.054	0.054	0.000	0.000	0.000	0.000
152	B	643	ARG	1	0.905	0.966	40.093	6.752	6.752	0.000	0.000	0.000	0.000
153	B	644	ALA	0	-0.026	-0.016	43.636	0.098	0.098	0.000	0.000	0.000	0.000
154	B	645	PHE	0	0.004	0.005	41.776	0.113	0.113	0.000	0.000	0.000	0.000
155	B	646	THR	0	-0.014	-0.012	41.346	-0.097	-0.097	0.000	0.000	0.000	0.000
156	B	647	MET	0	-0.052	-0.027	36.641	-0.121	-0.121	0.000	0.000	0.000	0.000
157	B	648	ASP	-1	-0.841	-0.902	33.346	-8.264	-8.264	0.000	0.000	0.000	0.000
158	B	649	CYS	0	-0.017	-0.001	33.930	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	650	ILE	0	-0.032	-0.004	26.869	-0.087	-0.087	0.000	0.000	0.000	0.000
160	B	651	THR	0	0.047	0.043	30.558	-0.053	-0.053	0.000	0.000	0.000	0.000
161	B	652	LEU	0	0.038	-0.004	26.222	-0.260	-0.260	0.000	0.000	0.000	0.000
162	B	653	GLU	-1	-0.943	-0.973	25.557	-10.211	-10.211	0.000	0.000	0.000	0.000
163	B	654	GLY	0	-0.030	-0.015	26.311	-0.190	-0.190	0.000	0.000	0.000	0.000
164	B	655	ASP	-1	-0.929	-0.961	27.098	-9.059	-9.059	0.000	0.000	0.000	0.000
165	B	656	GLN	0	-0.002	-0.025	28.811	-0.025	-0.025	0.000	0.000	0.000	0.000
166	B	657	VAL	0	-0.009	-0.008	32.142	0.178	0.178	0.000	0.000	0.000	0.000
167	B	658	SER	0	-0.013	0.006	35.477	0.050	0.050	0.000	0.000	0.000	0.000
168	B	659	HIS	0	-0.014	-0.024	36.443	0.293	0.293	0.000	0.000	0.000	0.000
169	B	660	ARG	1	0.887	0.931	39.143	7.415	7.415	0.000	0.000	0.000	0.000
170	B	661	GLY	0	0.016	0.013	39.898	0.138	0.138	0.000	0.000	0.000	0.000
171	B	662	ALA	0	-0.051	-0.014	36.068	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	663	LEU	0	0.050	0.028	35.769	-0.083	-0.083	0.000	0.000	0.000	0.000
173	B	664	THR	0	-0.075	-0.046	29.493	-0.114	-0.114	0.000	0.000	0.000	0.000
174	B	665	GLY	0	0.071	0.030	30.101	-0.034	-0.034	0.000	0.000	0.000	0.000
175	B	666	GLY	0	-0.012	-0.001	28.685	0.135	0.135	0.000	0.000	0.000	0.000
176	B	667	TYR	0	-0.025	0.005	23.031	0.155	0.155	0.000	0.000	0.000	0.000
177	B	668	TYR	0	-0.001	-0.006	22.108	-0.367	-0.367	0.000	0.000	0.000	0.000
178	B	669	ASP	-1	-0.873	-0.934	18.366	-13.461	-13.461	0.000	0.000	0.000	0.000
179	B	670	THR	0	0.010	0.004	15.408	-0.129	-0.129	0.000	0.000	0.000	0.000
180	B	671	ARG	1	0.897	0.926	12.533	16.812	16.812	0.000	0.000	0.000	0.000
181	B	672	LYS	1	0.812	0.938	14.974	13.318	13.318	0.000	0.000	0.000	0.000
182	B	673	SER	0	0.072	0.008	14.841	-0.426	-0.426	0.000	0.000	0.000	0.000
183	B	674	ARG	1	0.908	0.947	13.039	13.929	13.929	0.000	0.000	0.000	0.000
184	B	675	LEU	0	-0.040	-0.031	12.422	-1.322	-1.322	0.000	0.000	0.000	0.000
185	B	676	GLU	-1	-0.932	-0.945	11.397	-19.431	-19.431	0.000	0.000	0.000	0.000
186	B	677	LEU	0	0.048	0.016	7.615	-1.141	-1.141	0.000	0.000	0.000	0.000
187	B	678	GLN	0	-0.068	-0.035	7.840	-2.215	-2.215	0.000	0.000	0.000	0.000
188	B	679	LYS	1	0.962	0.993	9.825	19.409	19.409	0.000	0.000	0.000	0.000
189	B	680	ASP	-1	-0.845	-0.947	6.870	-27.223	-27.223	0.000	0.000	0.000	0.000
190	B	681	VAL	0	-0.101	-0.056	4.176	-3.837	-3.660	-0.001	-0.022	-0.153	0.000
191	B	682	ARG	1	0.885	0.964	5.622	17.894	17.894	0.000	0.000	0.000	0.000
192	B	683	LYS	1	0.881	0.941	7.565	23.702	23.702	0.000	0.000	0.000	0.000
193	B	684	ALA	0	-0.070	-0.009	4.083	-0.957	-0.829	-0.001	-0.022	-0.106	0.000
194	B	685	GLU	-1	-0.960	-0.967	6.186	-21.991	-21.991	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:492:LYS)