FMO DATABASE

FMODB ID: JL8K9

Calculation Name: 5BV0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BV0

Chain ID: B

ChEMBL ID:

UniProt ID: G0SCM5

Base Structure: X-ray

Registration Date: 2023-09-20

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2092447.387546
FMO2-HF: Nuclear repulsion	2010432.125615
FMO2-HF: Total energy	-82015.261931
FMO2-MP2: Total energy	-82256.54255

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:524:GLU)

Summations of interaction energy for fragment #1(B:524:GLU)

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.
52.987	55.518	-0.016	-1.121	-1.393	0.004

Interaction energy analysis for fragmet #1(B:524:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.974

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	526	LEU	0	-0.001	0.024	3.794	-3.157	-0.626	-0.016	-1.121	-1.393	0.004
4	B	527	ASN	0	-0.041	-0.041	5.366	-10.885	-10.885	0.000	0.000	0.000	0.000
5	B	528	HIS	0	-0.007	-0.002	7.424	-2.048	-2.048	0.000	0.000	0.000	0.000
6	B	529	GLU	-1	-0.993	-0.947	9.648	26.037	26.037	0.000	0.000	0.000	0.000
7	B	530	PRO	0	0.039	-0.004	10.448	1.208	1.208	0.000	0.000	0.000	0.000
8	B	531	ARG	1	0.974	0.956	13.889	-15.987	-15.987	0.000	0.000	0.000	0.000
9	B	532	ALA	0	0.052	0.027	14.930	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	533	GLY	0	0.039	0.019	15.907	-1.034	-1.034	0.000	0.000	0.000	0.000
11	B	534	ARG	1	0.897	0.921	17.392	-15.566	-15.566	0.000	0.000	0.000	0.000
12	B	535	GLN	0	0.094	0.045	11.042	-1.717	-1.717	0.000	0.000	0.000	0.000
13	B	536	VAL	0	0.075	0.046	13.095	1.176	1.176	0.000	0.000	0.000	0.000
14	B	537	PRO	0	-0.040	-0.026	15.422	-0.091	-0.091	0.000	0.000	0.000	0.000
15	B	538	LEU	0	0.009	0.022	11.025	-0.494	-0.494	0.000	0.000	0.000	0.000
16	B	539	LEU	0	0.053	0.053	9.203	0.320	0.320	0.000	0.000	0.000	0.000
17	B	540	LEU	0	-0.025	-0.002	12.665	-0.084	-0.084	0.000	0.000	0.000	0.000
18	B	541	SER	0	-0.131	-0.089	14.593	-0.430	-0.430	0.000	0.000	0.000	0.000
19	B	542	MET	0	-0.040	-0.024	8.442	0.324	0.324	0.000	0.000	0.000	0.000
20	B	543	GLU	-1	-0.980	-0.988	12.432	17.693	17.693	0.000	0.000	0.000	0.000
21	B	544	GLU	-1	-0.925	-0.951	8.808	30.394	30.394	0.000	0.000	0.000	0.000
22	B	545	ASP	-1	-0.868	-0.948	12.319	17.002	17.002	0.000	0.000	0.000	0.000
23	B	546	GLU	-1	-0.972	-0.987	13.645	19.099	19.099	0.000	0.000	0.000	0.000
24	B	547	LEU	0	0.019	0.016	7.773	-0.195	-0.195	0.000	0.000	0.000	0.000
25	B	548	ALA	0	-0.014	-0.021	12.422	-0.295	-0.295	0.000	0.000	0.000	0.000
26	B	549	LEU	0	-0.030	-0.017	14.626	-0.776	-0.776	0.000	0.000	0.000	0.000
27	B	550	ASP	-1	-0.815	-0.911	13.926	17.860	17.860	0.000	0.000	0.000	0.000
28	B	551	LYS	1	0.867	0.928	11.113	-23.923	-23.923	0.000	0.000	0.000	0.000
29	B	552	ALA	0	-0.017	-0.002	15.257	-0.653	-0.653	0.000	0.000	0.000	0.000
30	B	553	ILE	0	-0.025	0.007	18.616	-0.938	-0.938	0.000	0.000	0.000	0.000
31	B	554	GLU	-1	-0.921	-0.962	13.999	20.256	20.256	0.000	0.000	0.000	0.000
32	B	555	SER	0	-0.073	-0.049	18.327	-0.543	-0.543	0.000	0.000	0.000	0.000
33	B	556	GLY	0	-0.025	-0.006	20.110	-0.492	-0.492	0.000	0.000	0.000	0.000
34	B	557	ASP	-1	-0.879	-0.947	22.959	11.914	11.914	0.000	0.000	0.000	0.000
35	B	558	THR	0	0.013	-0.019	24.208	0.379	0.379	0.000	0.000	0.000	0.000
36	B	559	ASP	-1	-0.916	-0.946	26.540	11.273	11.273	0.000	0.000	0.000	0.000
37	B	560	LEU	0	-0.060	-0.023	19.252	0.273	0.273	0.000	0.000	0.000	0.000
38	B	561	ILE	0	0.000	-0.006	22.025	0.433	0.433	0.000	0.000	0.000	0.000
39	B	562	TYR	0	0.034	0.014	23.157	0.060	0.060	0.000	0.000	0.000	0.000
40	B	563	PHE	0	-0.041	-0.008	20.678	0.037	0.037	0.000	0.000	0.000	0.000
41	B	564	VAL	0	-0.006	-0.004	18.634	0.068	0.068	0.000	0.000	0.000	0.000
42	B	565	ILE	0	0.013	0.011	21.583	0.016	0.016	0.000	0.000	0.000	0.000
43	B	566	HIS	0	-0.024	-0.021	24.184	-0.281	-0.281	0.000	0.000	0.000	0.000
44	B	567	GLN	0	-0.025	-0.019	20.539	0.072	0.072	0.000	0.000	0.000	0.000
45	B	568	LEU	0	0.032	0.009	18.846	-0.177	-0.177	0.000	0.000	0.000	0.000
46	B	569	ARG	1	0.942	0.985	22.932	-10.080	-10.080	0.000	0.000	0.000	0.000
47	B	570	ARG	1	0.879	0.944	26.506	-10.604	-10.604	0.000	0.000	0.000	0.000
48	B	571	LYS	1	0.941	0.992	17.854	-16.744	-16.744	0.000	0.000	0.000	0.000
49	B	572	LEU	0	-0.009	-0.005	20.852	-0.038	-0.038	0.000	0.000	0.000	0.000
50	B	573	PRO	0	0.013	0.009	24.852	-0.458	-0.458	0.000	0.000	0.000	0.000
51	B	574	LEU	0	0.050	0.025	26.600	0.367	0.367	0.000	0.000	0.000	0.000
52	B	575	ALA	0	0.076	0.038	27.722	0.192	0.192	0.000	0.000	0.000	0.000
53	B	576	SER	0	-0.043	-0.011	22.107	0.321	0.321	0.000	0.000	0.000	0.000
54	B	577	PHE	0	0.000	-0.003	23.255	0.392	0.392	0.000	0.000	0.000	0.000
55	B	578	PHE	0	0.020	-0.016	24.509	0.182	0.182	0.000	0.000	0.000	0.000
56	B	579	ARG	1	0.961	0.985	19.028	-14.051	-14.051	0.000	0.000	0.000	0.000
57	B	580	VAL	0	-0.018	-0.009	19.235	0.284	0.284	0.000	0.000	0.000	0.000
58	B	581	VAL	0	-0.020	-0.018	21.285	0.306	0.306	0.000	0.000	0.000	0.000
59	B	582	SER	0	-0.010	0.003	23.659	0.047	0.047	0.000	0.000	0.000	0.000
60	B	583	SER	0	-0.022	0.001	20.375	0.100	0.100	0.000	0.000	0.000	0.000
61	B	584	ARG	1	0.854	0.933	15.283	-17.098	-17.098	0.000	0.000	0.000	0.000
62	B	585	PRO	0	0.058	0.015	22.002	-0.245	-0.245	0.000	0.000	0.000	0.000
63	B	586	THR	0	0.022	0.005	23.341	-0.428	-0.428	0.000	0.000	0.000	0.000
64	B	587	ALA	0	0.005	0.013	22.599	-0.249	-0.249	0.000	0.000	0.000	0.000
65	B	588	SER	0	0.050	0.021	24.719	-0.428	-0.428	0.000	0.000	0.000	0.000
66	B	589	ALA	0	-0.029	-0.005	27.482	-0.396	-0.396	0.000	0.000	0.000	0.000
67	B	590	MET	0	-0.024	0.003	27.467	-0.229	-0.229	0.000	0.000	0.000	0.000
68	B	591	VAL	0	-0.014	-0.018	27.245	-0.262	-0.262	0.000	0.000	0.000	0.000
69	B	592	GLU	-1	-0.793	-0.867	29.940	9.104	9.104	0.000	0.000	0.000	0.000
70	B	593	ALA	0	-0.055	-0.021	32.574	-0.334	-0.334	0.000	0.000	0.000	0.000
71	B	594	LEU	0	0.014	-0.004	30.562	-0.255	-0.255	0.000	0.000	0.000	0.000
72	B	595	ALA	0	-0.026	0.003	34.428	-0.182	-0.182	0.000	0.000	0.000	0.000
73	B	596	ARG	1	0.900	0.953	35.903	-8.682	-8.682	0.000	0.000	0.000	0.000
74	B	597	ASN	0	-0.007	-0.013	37.656	-0.271	-0.271	0.000	0.000	0.000	0.000
75	B	598	SER	0	-0.047	-0.006	38.255	0.239	0.239	0.000	0.000	0.000	0.000
76	B	599	ASP	-1	-0.819	-0.880	39.835	6.981	6.981	0.000	0.000	0.000	0.000
77	B	600	GLY	0	-0.110	-0.055	41.649	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	601	ASP	-1	-0.888	-0.955	41.682	7.147	7.147	0.000	0.000	0.000	0.000
79	B	602	GLY	0	-0.049	-0.044	43.421	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	603	ASN	0	-0.091	-0.033	44.353	-0.039	-0.039	0.000	0.000	0.000	0.000
81	B	604	GLU	-1	-0.931	-0.974	41.244	7.729	7.729	0.000	0.000	0.000	0.000
82	B	605	ASP	-1	-0.911	-0.951	36.846	8.387	8.387	0.000	0.000	0.000	0.000
83	B	606	THR	0	0.016	-0.027	38.251	0.220	0.220	0.000	0.000	0.000	0.000
84	B	607	ALA	0	-0.043	-0.021	39.258	0.019	0.019	0.000	0.000	0.000	0.000
85	B	608	LEU	0	0.026	0.028	31.971	0.156	0.156	0.000	0.000	0.000	0.000
86	B	609	LEU	0	-0.002	-0.002	34.774	0.186	0.186	0.000	0.000	0.000	0.000
87	B	610	LYS	1	0.894	0.954	36.092	-7.171	-7.171	0.000	0.000	0.000	0.000
88	B	611	ASP	-1	-0.911	-0.951	34.261	8.530	8.530	0.000	0.000	0.000	0.000
89	B	612	LEU	0	-0.037	-0.017	29.612	0.164	0.164	0.000	0.000	0.000	0.000
90	B	613	TYR	0	-0.068	-0.093	32.089	0.038	0.038	0.000	0.000	0.000	0.000
91	B	614	TYR	0	-0.058	-0.013	34.655	-0.106	-0.106	0.000	0.000	0.000	0.000
92	B	615	GLN	0	-0.020	-0.030	30.278	0.270	0.270	0.000	0.000	0.000	0.000
93	B	616	ASP	-1	-0.843	-0.924	28.834	10.758	10.758	0.000	0.000	0.000	0.000
94	B	617	ASP	-1	-0.957	-0.962	31.286	8.785	8.785	0.000	0.000	0.000	0.000
95	B	618	ARG	1	0.817	0.927	30.692	-9.696	-9.696	0.000	0.000	0.000	0.000
96	B	619	ARG	1	0.932	0.940	35.380	-8.167	-8.167	0.000	0.000	0.000	0.000
97	B	620	LEU	0	0.011	0.005	38.800	-0.177	-0.177	0.000	0.000	0.000	0.000
98	B	621	ASP	-1	-0.877	-0.936	36.090	8.323	8.323	0.000	0.000	0.000	0.000
99	B	622	GLY	0	0.042	0.010	38.594	-0.064	-0.064	0.000	0.000	0.000	0.000
100	B	623	ALA	0	-0.022	-0.017	39.759	-0.166	-0.166	0.000	0.000	0.000	0.000
101	B	624	SER	0	-0.025	-0.029	41.358	-0.218	-0.218	0.000	0.000	0.000	0.000
102	B	625	VAL	0	-0.023	0.011	39.718	-0.123	-0.123	0.000	0.000	0.000	0.000
103	B	626	PHE	0	0.013	0.003	42.895	-0.119	-0.119	0.000	0.000	0.000	0.000
104	B	627	ILE	0	0.008	-0.006	46.079	-0.170	-0.170	0.000	0.000	0.000	0.000
105	B	628	ARG	1	0.962	0.972	40.271	-7.620	-7.620	0.000	0.000	0.000	0.000
106	B	629	GLU	-1	-0.851	-0.938	45.619	6.727	6.727	0.000	0.000	0.000	0.000
107	B	630	ALA	0	-0.043	-0.029	48.366	-0.139	-0.139	0.000	0.000	0.000	0.000
108	B	631	LEU	0	-0.073	-0.031	48.909	-0.140	-0.140	0.000	0.000	0.000	0.000
109	B	632	GLN	0	0.005	0.011	48.994	-0.092	-0.092	0.000	0.000	0.000	0.000
110	B	633	GLN	0	-0.102	-0.038	51.762	-0.125	-0.125	0.000	0.000	0.000	0.000
111	B	634	PRO	0	0.016	0.020	54.952	-0.046	-0.046	0.000	0.000	0.000	0.000
112	B	635	GLU	-1	-0.915	-0.954	58.311	5.047	5.047	0.000	0.000	0.000	0.000
113	B	636	THR	0	0.080	0.029	58.410	0.136	0.136	0.000	0.000	0.000	0.000
114	B	637	ARG	1	0.960	0.982	58.873	-5.215	-5.215	0.000	0.000	0.000	0.000
115	B	638	THR	0	0.020	0.018	55.513	0.036	0.036	0.000	0.000	0.000	0.000
116	B	639	ALA	0	0.024	0.005	54.198	0.119	0.119	0.000	0.000	0.000	0.000
117	B	640	SER	0	-0.032	-0.044	53.965	0.092	0.092	0.000	0.000	0.000	0.000
118	B	641	ASP	-1	-0.868	-0.926	54.198	5.641	5.641	0.000	0.000	0.000	0.000
119	B	642	LYS	1	0.862	0.942	49.108	-6.230	-6.230	0.000	0.000	0.000	0.000
120	B	643	LEU	0	0.001	-0.006	49.699	0.137	0.137	0.000	0.000	0.000	0.000
121	B	644	ASP	-1	-0.832	-0.907	50.967	5.774	5.774	0.000	0.000	0.000	0.000
122	B	645	LEU	0	-0.063	-0.028	47.435	0.074	0.074	0.000	0.000	0.000	0.000
123	B	646	ALA	0	0.020	0.008	46.180	0.130	0.130	0.000	0.000	0.000	0.000
124	B	647	ALA	0	-0.023	-0.020	46.390	0.099	0.099	0.000	0.000	0.000	0.000
125	B	648	ASN	0	-0.011	-0.011	47.799	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	649	LEU	0	-0.030	0.000	41.533	0.059	0.059	0.000	0.000	0.000	0.000
127	B	650	LEU	0	-0.019	-0.003	43.143	0.103	0.103	0.000	0.000	0.000	0.000
128	B	651	GLN	0	-0.075	-0.026	45.158	0.010	0.010	0.000	0.000	0.000	0.000
129	B	652	GLY	0	0.054	0.010	44.184	-0.053	-0.053	0.000	0.000	0.000	0.000
130	B	653	ASN	0	-0.104	-0.045	39.971	0.169	0.169	0.000	0.000	0.000	0.000
131	B	654	GLN	0	0.113	0.054	43.608	-0.092	-0.092	0.000	0.000	0.000	0.000
132	B	655	LYS	1	0.933	0.966	41.822	-7.250	-7.250	0.000	0.000	0.000	0.000
133	B	656	GLU	-1	-0.918	-0.964	40.598	7.454	7.454	0.000	0.000	0.000	0.000
134	B	657	HIS	0	0.014	0.023	40.880	0.117	0.117	0.000	0.000	0.000	0.000
135	B	658	VAL	0	-0.014	-0.009	45.665	-0.118	-0.118	0.000	0.000	0.000	0.000
136	B	659	PHE	0	0.010	0.007	47.224	-0.159	-0.159	0.000	0.000	0.000	0.000
137	B	660	GLU	-1	-0.787	-0.902	44.453	6.700	6.700	0.000	0.000	0.000	0.000
138	B	661	LEU	0	-0.028	-0.007	48.191	-0.110	-0.110	0.000	0.000	0.000	0.000
139	B	662	GLY	0	-0.013	-0.008	50.414	-0.123	-0.123	0.000	0.000	0.000	0.000
140	B	663	ALA	0	0.005	0.005	50.803	-0.119	-0.119	0.000	0.000	0.000	0.000
141	B	664	LEU	0	0.017	0.005	48.436	-0.103	-0.103	0.000	0.000	0.000	0.000
142	B	665	LYS	1	0.870	0.930	52.697	-5.897	-5.897	0.000	0.000	0.000	0.000
143	B	666	GLU	-1	-0.927	-0.961	55.824	5.321	5.321	0.000	0.000	0.000	0.000
144	B	667	ALA	0	-0.007	-0.001	54.826	-0.107	-0.107	0.000	0.000	0.000	0.000
145	B	668	LYS	1	0.863	0.918	55.597	-5.645	-5.645	0.000	0.000	0.000	0.000
146	B	669	MET	0	-0.060	-0.027	58.168	-0.069	-0.069	0.000	0.000	0.000	0.000
147	B	670	LEU	0	-0.023	-0.010	59.893	-0.103	-0.103	0.000	0.000	0.000	0.000
148	B	671	LEU	0	0.039	0.028	57.018	-0.079	-0.079	0.000	0.000	0.000	0.000
149	B	672	ARG	1	0.966	0.988	61.494	-5.007	-5.007	0.000	0.000	0.000	0.000
150	B	673	MET	0	-0.050	-0.034	64.212	-0.079	-0.079	0.000	0.000	0.000	0.000
151	B	674	GLN	0	0.005	-0.012	61.912	-0.048	-0.048	0.000	0.000	0.000	0.000
152	B	675	GLU	-1	-0.829	-0.921	64.446	4.907	4.907	0.000	0.000	0.000	0.000
153	B	676	THR	0	-0.095	-0.051	67.048	-0.094	-0.094	0.000	0.000	0.000	0.000
154	B	677	PHE	0	-0.028	-0.026	68.364	-0.079	-0.079	0.000	0.000	0.000	0.000
155	B	678	GLU	-1	-0.765	-0.887	66.549	4.725	4.725	0.000	0.000	0.000	0.000
156	B	679	ARG	1	0.885	0.963	70.099	-4.505	-4.505	0.000	0.000	0.000	0.000
157	B	680	ASP	-1	-0.932	-0.973	72.962	4.221	4.221	0.000	0.000	0.000	0.000
158	B	681	LEU	0	-0.075	-0.048	73.185	-0.057	-0.057	0.000	0.000	0.000	0.000
159	B	682	THR	0	-0.062	-0.011	74.242	-0.050	-0.050	0.000	0.000	0.000	0.000
160	B	683	ASP	-1	-0.817	-0.919	71.993	4.414	4.414	0.000	0.000	0.000	0.000
161	B	684	SER	0	-0.004	0.003	66.825	0.048	0.048	0.000	0.000	0.000	0.000
162	B	685	PHE	0	-0.093	-0.078	66.575	-0.039	-0.039	0.000	0.000	0.000	0.000
163	B	686	VAL	0	0.012	0.008	61.601	0.058	0.058	0.000	0.000	0.000	0.000
164	B	687	GLY	0	0.001	0.015	59.472	0.023	0.023	0.000	0.000	0.000	0.000
165	B	688	LEU	0	-0.073	-0.017	59.408	0.063	0.063	0.000	0.000	0.000	0.000
166	B	689	SER	0	0.060	0.018	58.947	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	690	VAL	0	0.116	0.042	60.068	-0.100	-0.100	0.000	0.000	0.000	0.000
168	B	691	ASN	0	-0.005	-0.022	61.573	-0.102	-0.102	0.000	0.000	0.000	0.000
169	B	692	GLN	0	0.049	0.035	59.890	-0.088	-0.088	0.000	0.000	0.000	0.000
170	B	693	THR	0	0.042	0.027	63.912	-0.079	-0.079	0.000	0.000	0.000	0.000
171	B	694	MET	0	-0.045	-0.018	66.265	-0.073	-0.073	0.000	0.000	0.000	0.000
172	B	695	PHE	0	0.031	0.020	67.564	-0.087	-0.087	0.000	0.000	0.000	0.000
173	B	696	LYS	1	0.895	0.966	68.599	-4.691	-4.691	0.000	0.000	0.000	0.000
174	B	697	LEU	0	-0.012	-0.002	69.870	-0.079	-0.079	0.000	0.000	0.000	0.000
175	B	698	ILE	0	-0.048	-0.029	71.501	-0.078	-0.078	0.000	0.000	0.000	0.000
176	B	699	LYS	1	0.930	0.975	71.927	-4.473	-4.473	0.000	0.000	0.000	0.000
177	B	700	LEU	0	-0.033	-0.006	73.573	-0.047	-0.047	0.000	0.000	0.000	0.000
178	B	701	GLY	0	0.010	0.011	76.472	-0.048	-0.048	0.000	0.000	0.000	0.000
179	B	702	TYR	0	0.023	0.016	75.128	-0.056	-0.056	0.000	0.000	0.000	0.000
180	B	703	HIS	0	0.023	-0.010	75.171	0.099	0.099	0.000	0.000	0.000	0.000
181	B	704	GLY	0	-0.022	-0.009	75.696	0.027	0.027	0.000	0.000	0.000	0.000
182	B	705	ARG	1	0.917	0.965	72.635	-4.205	-4.205	0.000	0.000	0.000	0.000
183	B	706	ALA	0	0.027	0.017	70.980	0.063	0.063	0.000	0.000	0.000	0.000
184	B	707	LYS	1	0.913	0.959	70.695	-4.281	-4.281	0.000	0.000	0.000	0.000
185	B	708	LYS	1	0.979	0.996	70.611	-4.376	-4.376	0.000	0.000	0.000	0.000
186	B	709	ILE	0	0.068	0.034	65.644	0.046	0.046	0.000	0.000	0.000	0.000
187	B	710	GLN	0	0.085	0.042	66.464	0.007	0.007	0.000	0.000	0.000	0.000
188	B	711	SER	0	-0.095	-0.056	66.756	0.020	0.020	0.000	0.000	0.000	0.000
189	B	712	GLU	-1	-0.950	-0.968	64.743	4.796	4.796	0.000	0.000	0.000	0.000
190	B	713	PHE	0	0.010	0.001	60.949	0.032	0.032	0.000	0.000	0.000	0.000
191	B	714	LYS	1	0.926	0.970	61.596	-4.902	-4.902	0.000	0.000	0.000	0.000
192	B	715	VAL	0	0.015	0.020	63.036	0.043	0.043	0.000	0.000	0.000	0.000
193	B	716	PRO	0	0.017	0.004	61.346	-0.085	-0.085	0.000	0.000	0.000	0.000
194	B	717	GLU	-1	-0.881	-0.949	64.303	4.471	4.471	0.000	0.000	0.000	0.000
195	B	718	ARG	1	0.965	0.978	64.243	-4.825	-4.825	0.000	0.000	0.000	0.000
196	B	719	VAL	0	0.042	0.022	62.074	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	720	ALA	0	0.044	0.021	65.317	-0.038	-0.038	0.000	0.000	0.000	0.000
198	B	721	TRP	0	-0.049	-0.024	68.213	-0.037	-0.037	0.000	0.000	0.000	0.000
199	B	722	TRP	0	0.022	-0.003	66.918	-0.054	-0.054	0.000	0.000	0.000	0.000
200	B	723	ILE	0	-0.025	0.002	64.796	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	724	ARG	1	0.867	0.922	68.690	-4.410	-4.410	0.000	0.000	0.000	0.000
202	B	725	LEU	0	-0.003	0.005	71.887	-0.051	-0.051	0.000	0.000	0.000	0.000
203	B	726	GLN	0	-0.022	-0.022	66.406	-0.017	-0.017	0.000	0.000	0.000	0.000
204	B	727	ALA	0	-0.012	-0.001	71.491	-0.014	-0.014	0.000	0.000	0.000	0.000
205	B	728	LEU	0	-0.034	-0.022	72.835	-0.037	-0.037	0.000	0.000	0.000	0.000
206	B	729	VAL	0	-0.030	0.010	74.060	-0.050	-0.050	0.000	0.000	0.000	0.000
207	B	730	ALA	0	-0.022	-0.004	73.280	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:524:GLU)