FMO DATABASE

FMODB ID: 43M2N

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	OptAll
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	-2143200.024291
FMO2-HF: Nuclear repulsion	2064543.462671
FMO2-HF: Total energy	-78656.56162
FMO2-MP2: Total energy	-78882.472396

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.
38.103	41.125	0.072	-1.027	-2.067	0

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 : 1.026 / q_NPA : 0.991

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	-0.034	-0.015	3.066	0.658	2.454	0.004	-0.768	-1.032	0.001
4	B	495	LEU	0	0.037	0.019	3.235	3.493	4.290	0.066	-0.199	-0.665	-0.001
5	B	496	LEU	0	0.089	0.047	5.702	3.295	3.295	0.000	0.000	0.000	0.000
6	B	497	ARG	1	0.803	0.871	7.824	24.248	24.248	0.000	0.000	0.000	0.000
7	B	498	ALA	0	0.014	0.010	8.709	2.084	2.084	0.000	0.000	0.000	0.000
8	B	499	ALA	0	0.030	0.029	10.290	1.633	1.633	0.000	0.000	0.000	0.000
9	B	500	THR	0	-0.077	-0.020	11.870	1.440	1.440	0.000	0.000	0.000	0.000
10	B	501	GLY	0	0.063	0.031	13.679	1.156	1.156	0.000	0.000	0.000	0.000
11	B	502	LYS	1	0.972	0.962	15.618	14.010	14.010	0.000	0.000	0.000	0.000
12	B	503	ALA	0	0.013	0.009	16.782	0.123	0.123	0.000	0.000	0.000	0.000
13	B	504	ILE	0	0.033	0.030	17.200	0.355	0.355	0.000	0.000	0.000	0.000
14	B	505	LEU	0	-0.028	-0.021	12.167	-0.110	-0.110	0.000	0.000	0.000	0.000
15	B	506	ASN	0	0.007	0.004	15.848	-0.551	-0.551	0.000	0.000	0.000	0.000
16	B	507	GLY	0	0.087	0.072	18.854	0.253	0.253	0.000	0.000	0.000	0.000
17	B	508	ILE	0	-0.011	-0.007	15.006	0.171	0.171	0.000	0.000	0.000	0.000
18	B	509	ASP	-1	-0.771	-0.863	14.333	-18.403	-18.403	0.000	0.000	0.000	0.000
19	B	510	SER	0	-0.033	-0.010	17.124	0.214	0.214	0.000	0.000	0.000	0.000
20	B	511	ILE	0	0.024	0.013	19.926	0.476	0.476	0.000	0.000	0.000	0.000
21	B	512	ASN	0	0.026	0.011	16.275	0.650	0.650	0.000	0.000	0.000	0.000
22	B	513	LYS	1	0.842	0.911	19.265	14.098	14.098	0.000	0.000	0.000	0.000
23	B	514	VAL	0	0.016	0.019	22.137	0.354	0.354	0.000	0.000	0.000	0.000
24	B	515	LEU	0	-0.013	0.002	21.003	0.394	0.394	0.000	0.000	0.000	0.000
25	B	516	GLU	-1	-0.838	-0.897	20.052	-14.212	-14.212	0.000	0.000	0.000	0.000
26	B	517	HIS	0	-0.034	-0.015	23.484	0.197	0.197	0.000	0.000	0.000	0.000
27	B	518	PHE	0	0.023	-0.003	26.943	0.403	0.403	0.000	0.000	0.000	0.000
28	B	519	ARG	1	0.830	0.880	20.641	13.906	13.906	0.000	0.000	0.000	0.000
29	B	520	ARG	1	0.898	0.954	23.327	12.490	12.490	0.000	0.000	0.000	0.000
30	B	521	LYS	1	0.879	0.930	27.774	10.296	10.296	0.000	0.000	0.000	0.000
31	B	522	GLY	0	0.030	0.041	30.357	0.315	0.315	0.000	0.000	0.000	0.000
32	B	523	ILE	0	-0.021	-0.006	31.765	0.243	0.243	0.000	0.000	0.000	0.000
33	B	524	ASN	0	-0.007	-0.022	31.308	-0.068	-0.068	0.000	0.000	0.000	0.000
34	B	525	GLN	0	0.056	0.026	30.348	-0.269	-0.269	0.000	0.000	0.000	0.000
35	B	526	HIS	0	-0.028	-0.015	30.055	-0.302	-0.302	0.000	0.000	0.000	0.000
36	B	527	VAL	0	-0.011	-0.002	27.020	-0.133	-0.133	0.000	0.000	0.000	0.000
37	B	528	GLN	0	-0.009	-0.018	22.628	-0.654	-0.654	0.000	0.000	0.000	0.000
38	B	529	ASN	0	0.007	0.007	25.473	-0.648	-0.648	0.000	0.000	0.000	0.000
39	B	530	GLY	0	0.040	0.039	27.907	0.012	0.012	0.000	0.000	0.000	0.000
40	B	531	TYR	0	-0.052	-0.052	19.855	-0.045	-0.045	0.000	0.000	0.000	0.000
41	B	532	HIS	0	0.007	0.002	22.307	-0.583	-0.583	0.000	0.000	0.000	0.000
42	B	533	GLY	0	0.052	0.048	18.945	-0.524	-0.524	0.000	0.000	0.000	0.000
43	B	534	ILE	0	-0.029	-0.014	14.469	0.615	0.615	0.000	0.000	0.000	0.000
44	B	535	VAL	0	0.026	0.012	18.461	-0.351	-0.351	0.000	0.000	0.000	0.000
45	B	536	MET	0	-0.050	-0.016	12.436	-0.150	-0.150	0.000	0.000	0.000	0.000
46	B	537	ASN	0	-0.006	-0.012	12.167	-0.674	-0.674	0.000	0.000	0.000	0.000
47	B	538	ASN	0	-0.051	-0.035	15.567	0.148	0.148	0.000	0.000	0.000	0.000
48	B	539	PHE	0	-0.029	-0.013	18.060	0.667	0.667	0.000	0.000	0.000	0.000
49	B	540	GLU	-1	-0.814	-0.882	15.743	-17.453	-17.453	0.000	0.000	0.000	0.000
50	B	541	CYS	0	-0.011	-0.005	18.171	0.703	0.703	0.000	0.000	0.000	0.000
51	B	542	GLU	-1	-0.867	-0.926	18.460	-14.043	-14.043	0.000	0.000	0.000	0.000
52	B	543	PRO	0	0.038	0.001	16.362	0.247	0.247	0.000	0.000	0.000	0.000
53	B	544	ALA	0	-0.024	-0.001	18.530	0.083	0.083	0.000	0.000	0.000	0.000
54	B	545	PHE	0	0.022	-0.007	21.353	0.476	0.476	0.000	0.000	0.000	0.000
55	B	546	TYR	0	0.003	0.004	13.911	0.300	0.300	0.000	0.000	0.000	0.000
56	B	547	THR	0	0.044	0.025	19.253	-0.229	-0.229	0.000	0.000	0.000	0.000
57	B	548	CYS	0	0.058	0.045	21.299	0.089	0.089	0.000	0.000	0.000	0.000
58	B	549	VAL	0	0.031	0.014	20.924	0.236	0.236	0.000	0.000	0.000	0.000
59	B	550	GLU	-1	-0.758	-0.884	16.474	-15.698	-15.698	0.000	0.000	0.000	0.000
60	B	551	VAL	0	-0.047	-0.021	20.582	-0.072	-0.072	0.000	0.000	0.000	0.000
61	B	552	THR	0	-0.006	0.013	23.634	0.476	0.476	0.000	0.000	0.000	0.000
62	B	553	ALA	0	-0.038	-0.015	21.713	0.194	0.194	0.000	0.000	0.000	0.000
63	B	554	GLY	0	0.041	0.013	22.498	0.178	0.178	0.000	0.000	0.000	0.000
64	B	555	ASN	0	-0.013	-0.023	20.665	-1.189	-1.189	0.000	0.000	0.000	0.000
65	B	556	ARG	1	0.985	0.994	21.820	9.746	9.746	0.000	0.000	0.000	0.000
66	B	557	LEU	0	0.009	0.017	16.427	0.037	0.037	0.000	0.000	0.000	0.000
67	B	558	PHE	0	0.007	-0.019	14.666	-0.605	-0.605	0.000	0.000	0.000	0.000
68	B	559	TYR	0	0.012	0.011	19.710	0.292	0.292	0.000	0.000	0.000	0.000
69	B	560	HIS	0	0.023	0.027	19.775	-0.532	-0.532	0.000	0.000	0.000	0.000
70	B	561	ILE	0	0.032	0.020	21.715	0.616	0.616	0.000	0.000	0.000	0.000
71	B	562	VAL	0	-0.026	-0.009	24.464	-0.318	-0.318	0.000	0.000	0.000	0.000
72	B	563	ASP	-1	-0.774	-0.885	27.269	-9.925	-9.925	0.000	0.000	0.000	0.000
73	B	564	SER	0	-0.025	-0.025	30.438	0.230	0.230	0.000	0.000	0.000	0.000
74	B	565	ASP	-1	-0.742	-0.876	31.937	-8.400	-8.400	0.000	0.000	0.000	0.000
75	B	566	GLU	-1	-0.790	-0.867	33.925	-8.428	-8.428	0.000	0.000	0.000	0.000
76	B	567	VAL	0	-0.043	0.013	28.374	-0.077	-0.077	0.000	0.000	0.000	0.000
77	B	568	SER	0	-0.011	-0.029	29.677	-0.279	-0.279	0.000	0.000	0.000	0.000
78	B	569	THR	0	-0.026	-0.040	30.753	-0.221	-0.221	0.000	0.000	0.000	0.000
79	B	570	LYS	1	0.857	0.924	31.862	8.425	8.425	0.000	0.000	0.000	0.000
80	B	571	ILE	0	0.017	0.005	25.961	-0.111	-0.111	0.000	0.000	0.000	0.000
81	B	572	LEU	0	0.040	0.011	29.067	-0.118	-0.118	0.000	0.000	0.000	0.000
82	B	573	MET	0	-0.014	0.010	30.424	0.080	0.080	0.000	0.000	0.000	0.000
83	B	574	GLU	-1	-0.764	-0.870	29.838	-9.082	-9.082	0.000	0.000	0.000	0.000
84	B	575	PHE	0	-0.009	-0.010	23.357	-0.119	-0.119	0.000	0.000	0.000	0.000
85	B	576	ASN	0	-0.030	-0.021	28.340	-0.102	-0.102	0.000	0.000	0.000	0.000
86	B	577	LYS	1	0.812	0.906	31.288	9.028	9.028	0.000	0.000	0.000	0.000
87	B	578	MET	0	-0.071	-0.041	27.805	-0.045	-0.045	0.000	0.000	0.000	0.000
88	B	579	ASN	0	-0.041	-0.013	28.878	0.049	0.049	0.000	0.000	0.000	0.000
89	B	580	LEU	0	-0.029	0.000	23.955	-0.293	-0.293	0.000	0.000	0.000	0.000
90	B	581	PRO	0	-0.039	-0.030	21.979	0.185	0.185	0.000	0.000	0.000	0.000
91	B	582	GLY	0	0.035	0.034	23.112	-0.285	-0.285	0.000	0.000	0.000	0.000
92	B	583	GLU	-1	-0.932	-0.981	22.763	-10.718	-10.718	0.000	0.000	0.000	0.000
93	B	584	VAL	0	-0.026	-0.017	22.925	-0.571	-0.571	0.000	0.000	0.000	0.000
94	B	585	THR	0	-0.024	-0.014	24.920	0.420	0.420	0.000	0.000	0.000	0.000
95	B	586	PHE	0	0.023	0.009	25.348	-0.438	-0.438	0.000	0.000	0.000	0.000
96	B	587	LEU	0	-0.004	-0.001	24.953	0.258	0.258	0.000	0.000	0.000	0.000
97	B	588	PRO	0	0.012	0.015	28.310	-0.152	-0.152	0.000	0.000	0.000	0.000
98	B	589	LEU	0	0.009	0.004	27.968	0.286	0.286	0.000	0.000	0.000	0.000
99	B	590	ASN	0	-0.048	-0.043	31.831	0.083	0.083	0.000	0.000	0.000	0.000
100	B	591	LYS	1	0.880	0.943	34.454	7.898	7.898	0.000	0.000	0.000	0.000
101	B	592	LEU	0	-0.027	0.005	29.803	0.115	0.115	0.000	0.000	0.000	0.000
102	B	593	ASP	-1	-0.898	-0.944	34.502	-7.392	-7.392	0.000	0.000	0.000	0.000
103	B	594	VAL	0	-0.043	-0.022	32.983	-0.151	-0.151	0.000	0.000	0.000	0.000
104	B	595	ARG	1	0.919	0.959	36.410	7.238	7.238	0.000	0.000	0.000	0.000
105	B	596	ASP	-1	-0.866	-0.928	37.810	-7.554	-7.554	0.000	0.000	0.000	0.000
106	B	597	THR	0	-0.068	-0.048	37.638	0.123	0.123	0.000	0.000	0.000	0.000
107	B	598	ALA	0	0.017	0.024	38.791	-0.161	-0.161	0.000	0.000	0.000	0.000
108	B	599	TYR	0	-0.030	-0.055	33.888	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	600	PRO	0	0.004	0.004	39.183	0.098	0.098	0.000	0.000	0.000	0.000
110	B	601	GLU	-1	-0.936	-0.949	40.104	-6.878	-6.878	0.000	0.000	0.000	0.000
111	B	602	THR	0	-0.078	-0.058	38.846	0.159	0.159	0.000	0.000	0.000	0.000
112	B	603	ASN	0	0.010	-0.007	39.369	-0.263	-0.263	0.000	0.000	0.000	0.000
113	B	604	ASP	-1	-0.878	-0.926	37.993	-7.452	-7.452	0.000	0.000	0.000	0.000
114	B	605	ALA	0	0.032	0.014	34.768	-0.175	-0.175	0.000	0.000	0.000	0.000
115	B	606	ILE	0	0.007	0.011	29.612	0.099	0.099	0.000	0.000	0.000	0.000
116	B	607	PRO	0	0.049	0.024	32.195	-0.188	-0.188	0.000	0.000	0.000	0.000
117	B	608	MET	0	-0.003	0.043	26.359	-0.295	-0.295	0.000	0.000	0.000	0.000
118	B	609	ILE	0	0.025	-0.001	27.336	-0.330	-0.330	0.000	0.000	0.000	0.000
119	B	610	SER	0	-0.059	-0.029	27.824	-0.189	-0.189	0.000	0.000	0.000	0.000
120	B	611	LYS	1	0.862	0.922	25.428	9.830	9.830	0.000	0.000	0.000	0.000
121	B	612	LEU	0	-0.035	0.009	21.778	-0.531	-0.531	0.000	0.000	0.000	0.000
122	B	613	ARG	1	0.886	0.943	19.387	13.857	13.857	0.000	0.000	0.000	0.000
123	B	614	TYR	0	0.009	-0.026	21.572	-0.681	-0.681	0.000	0.000	0.000	0.000
124	B	615	ASN	0	0.023	0.016	23.342	0.694	0.694	0.000	0.000	0.000	0.000
125	B	616	PRO	0	0.074	0.023	24.981	0.098	0.098	0.000	0.000	0.000	0.000
126	B	617	ARG	1	0.873	0.943	25.567	11.156	11.156	0.000	0.000	0.000	0.000
127	B	618	PHE	0	-0.002	-0.020	22.543	0.155	0.155	0.000	0.000	0.000	0.000
128	B	619	ASP	-1	-0.765	-0.850	27.372	-9.228	-9.228	0.000	0.000	0.000	0.000
129	B	620	LYS	1	0.915	0.954	29.618	8.252	8.252	0.000	0.000	0.000	0.000
130	B	621	ALA	0	0.008	0.004	26.295	0.066	0.066	0.000	0.000	0.000	0.000
131	B	622	PHE	0	0.011	-0.003	21.419	-0.120	-0.120	0.000	0.000	0.000	0.000
132	B	623	LYS	1	0.873	0.909	26.929	8.824	8.824	0.000	0.000	0.000	0.000
133	B	624	HIS	0	0.001	0.004	29.243	0.226	0.226	0.000	0.000	0.000	0.000
134	B	625	VAL	0	-0.090	-0.035	24.287	0.015	0.015	0.000	0.000	0.000	0.000
135	B	626	PHE	0	0.030	-0.002	22.178	-0.105	-0.105	0.000	0.000	0.000	0.000
136	B	627	GLY	0	-0.001	0.007	28.307	0.125	0.125	0.000	0.000	0.000	0.000
137	B	628	LYS	1	0.807	0.934	31.679	8.294	8.294	0.000	0.000	0.000	0.000
138	B	629	THR	0	0.003	-0.005	28.995	0.133	0.133	0.000	0.000	0.000	0.000
139	B	630	LEU	0	0.003	0.001	31.896	-0.069	-0.069	0.000	0.000	0.000	0.000
140	B	631	ILE	0	0.024	0.012	26.835	-0.086	-0.086	0.000	0.000	0.000	0.000
141	B	632	CYS	0	-0.036	-0.022	30.852	0.226	0.226	0.000	0.000	0.000	0.000
142	B	633	ARG	1	0.894	0.946	32.788	7.596	7.596	0.000	0.000	0.000	0.000
143	B	634	SER	0	-0.008	-0.037	34.776	-0.051	-0.051	0.000	0.000	0.000	0.000
144	B	635	MET	0	0.071	0.043	33.843	0.058	0.058	0.000	0.000	0.000	0.000
145	B	636	GLU	-1	-0.848	-0.885	36.011	-7.293	-7.293	0.000	0.000	0.000	0.000
146	B	637	VAL	0	0.061	0.029	37.736	0.113	0.113	0.000	0.000	0.000	0.000
147	B	638	SER	0	-0.029	-0.041	34.950	0.003	0.003	0.000	0.000	0.000	0.000
148	B	639	THR	0	-0.019	-0.018	37.210	0.077	0.077	0.000	0.000	0.000	0.000
149	B	640	GLN	0	-0.033	-0.006	40.089	0.274	0.274	0.000	0.000	0.000	0.000
150	B	641	LEU	0	0.043	0.000	37.755	0.112	0.112	0.000	0.000	0.000	0.000
151	B	642	ALA	0	-0.033	-0.014	37.526	0.073	0.073	0.000	0.000	0.000	0.000
152	B	643	ARG	1	0.875	0.931	39.543	6.787	6.787	0.000	0.000	0.000	0.000
153	B	644	ALA	0	-0.002	0.015	43.280	0.154	0.154	0.000	0.000	0.000	0.000
154	B	645	PHE	0	0.022	0.005	41.089	0.091	0.091	0.000	0.000	0.000	0.000
155	B	646	THR	0	0.004	0.009	40.754	-0.056	-0.056	0.000	0.000	0.000	0.000
156	B	647	MET	0	-0.043	-0.029	36.610	-0.148	-0.148	0.000	0.000	0.000	0.000
157	B	648	ASP	-1	-0.744	-0.820	33.287	-8.193	-8.193	0.000	0.000	0.000	0.000
158	B	649	CYS	0	-0.042	-0.009	33.573	-0.106	-0.106	0.000	0.000	0.000	0.000
159	B	650	ILE	0	-0.015	0.005	26.675	-0.040	-0.040	0.000	0.000	0.000	0.000
160	B	651	THR	0	0.038	0.038	30.056	-0.035	-0.035	0.000	0.000	0.000	0.000
161	B	652	LEU	0	0.002	-0.010	26.107	-0.272	-0.272	0.000	0.000	0.000	0.000
162	B	653	GLU	-1	-0.884	-0.961	25.130	-10.398	-10.398	0.000	0.000	0.000	0.000
163	B	654	GLY	0	-0.004	-0.001	25.809	-0.273	-0.273	0.000	0.000	0.000	0.000
164	B	655	ASP	-1	-0.914	-0.957	26.758	-9.367	-9.367	0.000	0.000	0.000	0.000
165	B	656	GLN	0	-0.027	-0.036	27.296	0.150	0.150	0.000	0.000	0.000	0.000
166	B	657	VAL	0	-0.018	-0.011	31.883	0.156	0.156	0.000	0.000	0.000	0.000
167	B	658	SER	0	-0.017	-0.017	35.083	0.021	0.021	0.000	0.000	0.000	0.000
168	B	659	HIS	0	-0.070	-0.060	36.128	0.318	0.318	0.000	0.000	0.000	0.000
169	B	660	ARG	1	0.916	0.944	38.918	7.418	7.418	0.000	0.000	0.000	0.000
170	B	661	GLY	0	0.026	0.017	40.001	0.113	0.113	0.000	0.000	0.000	0.000
171	B	662	ALA	0	-0.023	-0.001	36.414	0.001	0.001	0.000	0.000	0.000	0.000
172	B	663	LEU	0	0.038	0.017	35.564	-0.074	-0.074	0.000	0.000	0.000	0.000
173	B	664	THR	0	-0.068	-0.042	29.229	-0.125	-0.125	0.000	0.000	0.000	0.000
174	B	665	GLY	0	0.080	0.046	29.716	-0.044	-0.044	0.000	0.000	0.000	0.000
175	B	666	GLY	0	-0.023	-0.006	28.448	0.133	0.133	0.000	0.000	0.000	0.000
176	B	667	TYR	0	-0.058	-0.043	21.519	0.092	0.092	0.000	0.000	0.000	0.000
177	B	668	TYR	0	-0.020	-0.012	22.349	-0.423	-0.423	0.000	0.000	0.000	0.000
178	B	669	ASP	-1	-0.799	-0.874	17.962	-14.453	-14.453	0.000	0.000	0.000	0.000
179	B	670	THR	0	0.004	0.000	15.635	-0.512	-0.512	0.000	0.000	0.000	0.000
180	B	671	ARG	1	0.847	0.907	13.053	17.334	17.334	0.000	0.000	0.000	0.000
181	B	672	LYS	1	0.759	0.892	14.827	13.565	13.565	0.000	0.000	0.000	0.000
182	B	673	SER	0	0.053	0.005	14.586	-0.529	-0.529	0.000	0.000	0.000	0.000
183	B	674	ARG	1	0.852	0.915	12.401	14.359	14.359	0.000	0.000	0.000	0.000
184	B	675	LEU	0	-0.031	-0.022	11.868	-1.234	-1.234	0.000	0.000	0.000	0.000
185	B	676	GLU	-1	-0.873	-0.919	11.445	-18.956	-18.956	0.000	0.000	0.000	0.000
186	B	677	LEU	0	0.046	0.011	7.210	-1.557	-1.557	0.000	0.000	0.000	0.000
187	B	678	GLN	0	-0.026	-0.008	7.343	-2.795	-2.795	0.000	0.000	0.000	0.000
188	B	679	LYS	1	0.920	0.954	9.168	17.408	17.408	0.000	0.000	0.000	0.000
189	B	680	ASP	-1	-0.861	-0.922	5.723	-27.604	-27.604	0.000	0.000	0.000	0.000
190	B	681	VAL	0	-0.082	-0.051	3.556	-3.614	-3.341	0.004	-0.048	-0.228	0.000
191	B	682	ARG	1	0.847	0.913	5.320	17.809	17.859	-0.001	0.000	-0.049	0.000
192	B	683	LYS	1	0.818	0.902	7.973	25.848	25.848	0.000	0.000	0.000	0.000
193	B	684	ALA	0	-0.075	-0.014	4.393	-0.797	-0.691	-0.001	-0.012	-0.093	0.000
194	B	685	GLU	-1	-1.002	-0.998	6.466	-22.764	-22.764	0.000	0.000	0.000	0.000

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