FMO DATABASE

FMODB ID: 392GL

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	OptHSide
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	-2093557.600604
FMO2-HF: Nuclear repulsion	2011540.614701
FMO2-HF: Total energy	-82016.985903
FMO2-MP2: Total energy	-82258.219033

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.
52.82	55.297	-0.024	-1.201	-1.252	0.002

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 : -0.953 / q_NPA : -0.981

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	-0.004	0.018	3.795	-2.929	-0.452	-0.024	-1.201	-1.252	0.002
4	B	527	ASN	0	-0.053	-0.041	5.823	-9.713	-9.713	0.000	0.000	0.000	0.000
5	B	528	HIS	0	-0.010	-0.014	7.782	-1.558	-1.558	0.000	0.000	0.000	0.000
6	B	529	GLU	-1	-0.953	-0.910	10.058	24.459	24.459	0.000	0.000	0.000	0.000
7	B	530	PRO	0	0.020	-0.021	10.793	1.297	1.297	0.000	0.000	0.000	0.000
8	B	531	ARG	1	0.967	0.961	14.237	-15.505	-15.505	0.000	0.000	0.000	0.000
9	B	532	ALA	0	0.061	0.025	14.866	0.028	0.028	0.000	0.000	0.000	0.000
10	B	533	GLY	0	0.052	0.027	15.907	-0.998	-0.998	0.000	0.000	0.000	0.000
11	B	534	ARG	1	0.894	0.926	17.399	-15.227	-15.227	0.000	0.000	0.000	0.000
12	B	535	GLN	0	0.075	0.039	11.241	-0.686	-0.686	0.000	0.000	0.000	0.000
13	B	536	VAL	0	0.059	0.032	13.095	1.122	1.122	0.000	0.000	0.000	0.000
14	B	537	PRO	0	-0.029	-0.017	15.422	-0.056	-0.056	0.000	0.000	0.000	0.000
15	B	538	LEU	0	-0.005	0.013	11.164	-0.397	-0.397	0.000	0.000	0.000	0.000
16	B	539	LEU	0	0.053	0.032	9.051	0.371	0.371	0.000	0.000	0.000	0.000
17	B	540	LEU	0	-0.018	0.005	12.665	0.021	0.021	0.000	0.000	0.000	0.000
18	B	541	SER	0	-0.103	-0.062	14.635	-0.494	-0.494	0.000	0.000	0.000	0.000
19	B	542	MET	0	-0.060	-0.025	7.797	0.060	0.060	0.000	0.000	0.000	0.000
20	B	543	GLU	-1	-0.890	-0.942	12.439	17.588	17.588	0.000	0.000	0.000	0.000
21	B	544	GLU	-1	-0.929	-0.955	8.328	31.637	31.637	0.000	0.000	0.000	0.000
22	B	545	ASP	-1	-0.803	-0.904	12.329	16.675	16.675	0.000	0.000	0.000	0.000
23	B	546	GLU	-1	-0.829	-0.901	13.656	17.553	17.553	0.000	0.000	0.000	0.000
24	B	547	LEU	0	0.025	0.020	7.861	-0.263	-0.263	0.000	0.000	0.000	0.000
25	B	548	ALA	0	0.000	-0.009	12.422	-0.294	-0.294	0.000	0.000	0.000	0.000
26	B	549	LEU	0	-0.026	-0.017	14.626	-0.757	-0.757	0.000	0.000	0.000	0.000
27	B	550	ASP	-1	-0.776	-0.882	13.872	17.718	17.718	0.000	0.000	0.000	0.000
28	B	551	LYS	1	0.788	0.878	10.698	-24.179	-24.179	0.000	0.000	0.000	0.000
29	B	552	ALA	0	0.001	0.002	15.257	-0.655	-0.655	0.000	0.000	0.000	0.000
30	B	553	ILE	0	-0.022	-0.004	18.602	-0.935	-0.935	0.000	0.000	0.000	0.000
31	B	554	GLU	-1	-0.855	-0.911	13.583	20.368	20.368	0.000	0.000	0.000	0.000
32	B	555	SER	0	-0.065	-0.037	18.271	-0.535	-0.535	0.000	0.000	0.000	0.000
33	B	556	GLY	0	-0.021	-0.003	20.052	-0.493	-0.493	0.000	0.000	0.000	0.000
34	B	557	ASP	-1	-0.878	-0.950	22.962	11.869	11.869	0.000	0.000	0.000	0.000
35	B	558	THR	0	-0.008	-0.028	24.208	0.145	0.145	0.000	0.000	0.000	0.000
36	B	559	ASP	-1	-0.941	-0.957	26.602	11.428	11.428	0.000	0.000	0.000	0.000
37	B	560	LEU	0	-0.036	-0.018	19.171	0.238	0.238	0.000	0.000	0.000	0.000
38	B	561	ILE	0	0.001	-0.002	21.962	0.416	0.416	0.000	0.000	0.000	0.000
39	B	562	TYR	0	0.018	0.001	23.157	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	563	PHE	0	-0.032	-0.008	20.341	0.018	0.018	0.000	0.000	0.000	0.000
41	B	564	VAL	0	-0.005	-0.001	18.568	0.058	0.058	0.000	0.000	0.000	0.000
42	B	565	ILE	0	0.006	0.006	21.583	0.006	0.006	0.000	0.000	0.000	0.000
43	B	566	HIS	0	-0.014	-0.008	24.184	-0.266	-0.266	0.000	0.000	0.000	0.000
44	B	567	GLN	0	-0.018	-0.013	20.633	0.150	0.150	0.000	0.000	0.000	0.000
45	B	568	LEU	0	0.034	0.010	18.829	-0.151	-0.151	0.000	0.000	0.000	0.000
46	B	569	ARG	1	0.922	0.974	22.943	-10.024	-10.024	0.000	0.000	0.000	0.000
47	B	570	ARG	1	0.868	0.946	26.509	-10.646	-10.646	0.000	0.000	0.000	0.000
48	B	571	LYS	1	0.797	0.893	17.934	-16.899	-16.899	0.000	0.000	0.000	0.000
49	B	572	LEU	0	-0.012	-0.001	20.755	-0.022	-0.022	0.000	0.000	0.000	0.000
50	B	573	PRO	0	0.013	0.007	24.880	-0.455	-0.455	0.000	0.000	0.000	0.000
51	B	574	LEU	0	0.056	0.023	26.610	0.357	0.357	0.000	0.000	0.000	0.000
52	B	575	ALA	0	0.078	0.041	27.733	0.199	0.199	0.000	0.000	0.000	0.000
53	B	576	SER	0	-0.036	-0.009	22.206	0.348	0.348	0.000	0.000	0.000	0.000
54	B	577	PHE	0	0.005	-0.003	23.265	0.383	0.383	0.000	0.000	0.000	0.000
55	B	578	PHE	0	0.014	-0.021	24.520	0.170	0.170	0.000	0.000	0.000	0.000
56	B	579	ARG	1	0.874	0.937	18.684	-14.422	-14.422	0.000	0.000	0.000	0.000
57	B	580	VAL	0	-0.034	-0.013	19.210	0.261	0.261	0.000	0.000	0.000	0.000
58	B	581	VAL	0	-0.019	-0.020	21.296	0.296	0.296	0.000	0.000	0.000	0.000
59	B	582	SER	0	-0.043	-0.017	23.671	0.030	0.030	0.000	0.000	0.000	0.000
60	B	583	SER	0	-0.037	-0.007	20.377	0.096	0.096	0.000	0.000	0.000	0.000
61	B	584	ARG	1	0.811	0.888	15.406	-16.975	-16.975	0.000	0.000	0.000	0.000
62	B	585	PRO	0	0.048	0.012	21.948	-0.253	-0.253	0.000	0.000	0.000	0.000
63	B	586	THR	0	0.018	0.002	23.341	-0.406	-0.406	0.000	0.000	0.000	0.000
64	B	587	ALA	0	0.012	0.014	22.561	-0.263	-0.263	0.000	0.000	0.000	0.000
65	B	588	SER	0	0.053	0.027	24.657	-0.405	-0.405	0.000	0.000	0.000	0.000
66	B	589	ALA	0	-0.034	-0.016	27.429	-0.398	-0.398	0.000	0.000	0.000	0.000
67	B	590	MET	0	-0.021	0.000	27.534	-0.234	-0.234	0.000	0.000	0.000	0.000
68	B	591	VAL	0	-0.008	-0.015	27.207	-0.274	-0.274	0.000	0.000	0.000	0.000
69	B	592	GLU	-1	-0.750	-0.847	29.945	8.975	8.975	0.000	0.000	0.000	0.000
70	B	593	ALA	0	-0.052	-0.019	32.573	-0.327	-0.327	0.000	0.000	0.000	0.000
71	B	594	LEU	0	0.020	0.003	30.506	-0.264	-0.264	0.000	0.000	0.000	0.000
72	B	595	ALA	0	-0.019	0.006	34.428	-0.192	-0.192	0.000	0.000	0.000	0.000
73	B	596	ARG	1	0.824	0.909	35.078	-8.803	-8.803	0.000	0.000	0.000	0.000
74	B	597	ASN	0	-0.042	-0.045	37.969	-0.176	-0.176	0.000	0.000	0.000	0.000
75	B	598	SER	0	-0.037	0.000	38.320	0.207	0.207	0.000	0.000	0.000	0.000
76	B	599	ASP	-1	-0.858	-0.896	39.835	6.901	6.901	0.000	0.000	0.000	0.000
77	B	600	GLY	0	-0.076	-0.038	41.647	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	601	ASP	-1	-0.866	-0.937	41.676	7.209	7.209	0.000	0.000	0.000	0.000
79	B	602	GLY	0	-0.024	-0.029	43.421	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	603	ASN	0	-0.089	-0.033	44.462	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	604	GLU	-1	-0.788	-0.877	41.231	7.716	7.716	0.000	0.000	0.000	0.000
82	B	605	ASP	-1	-0.871	-0.936	36.383	8.459	8.459	0.000	0.000	0.000	0.000
83	B	606	THR	0	0.013	-0.026	38.263	0.151	0.151	0.000	0.000	0.000	0.000
84	B	607	ALA	0	-0.034	-0.015	39.302	0.023	0.023	0.000	0.000	0.000	0.000
85	B	608	LEU	0	0.010	0.022	31.975	0.151	0.151	0.000	0.000	0.000	0.000
86	B	609	LEU	0	-0.018	-0.009	34.785	0.186	0.186	0.000	0.000	0.000	0.000
87	B	610	LYS	1	0.806	0.899	36.104	-7.131	-7.131	0.000	0.000	0.000	0.000
88	B	611	ASP	-1	-0.918	-0.952	34.149	8.559	8.559	0.000	0.000	0.000	0.000
89	B	612	LEU	0	-0.045	-0.020	29.543	0.167	0.167	0.000	0.000	0.000	0.000
90	B	613	TYR	0	-0.044	-0.059	32.100	0.052	0.052	0.000	0.000	0.000	0.000
91	B	614	TYR	0	-0.050	-0.009	34.666	-0.035	-0.035	0.000	0.000	0.000	0.000
92	B	615	GLN	0	-0.019	-0.029	30.498	0.264	0.264	0.000	0.000	0.000	0.000
93	B	616	ASP	-1	-0.839	-0.919	28.628	10.743	10.743	0.000	0.000	0.000	0.000
94	B	617	ASP	-1	-0.849	-0.897	31.297	8.386	8.386	0.000	0.000	0.000	0.000
95	B	618	ARG	1	0.787	0.893	30.918	-9.568	-9.568	0.000	0.000	0.000	0.000
96	B	619	ARG	1	0.806	0.862	35.332	-8.242	-8.242	0.000	0.000	0.000	0.000
97	B	620	LEU	0	0.008	0.008	38.761	-0.180	-0.180	0.000	0.000	0.000	0.000
98	B	621	ASP	-1	-0.816	-0.885	35.786	8.389	8.389	0.000	0.000	0.000	0.000
99	B	622	GLY	0	0.043	0.011	38.542	-0.065	-0.065	0.000	0.000	0.000	0.000
100	B	623	ALA	0	-0.025	-0.014	39.770	-0.169	-0.169	0.000	0.000	0.000	0.000
101	B	624	SER	0	-0.031	-0.038	41.317	-0.218	-0.218	0.000	0.000	0.000	0.000
102	B	625	VAL	0	-0.027	0.009	39.712	-0.118	-0.118	0.000	0.000	0.000	0.000
103	B	626	PHE	0	0.018	0.005	42.906	-0.133	-0.133	0.000	0.000	0.000	0.000
104	B	627	ILE	0	0.008	-0.009	45.941	-0.175	-0.175	0.000	0.000	0.000	0.000
105	B	628	ARG	1	0.817	0.873	40.484	-7.621	-7.621	0.000	0.000	0.000	0.000
106	B	629	GLU	-1	-0.734	-0.849	45.492	6.708	6.708	0.000	0.000	0.000	0.000
107	B	630	ALA	0	-0.045	-0.021	48.377	-0.143	-0.143	0.000	0.000	0.000	0.000
108	B	631	LEU	0	-0.048	-0.020	48.951	-0.145	-0.145	0.000	0.000	0.000	0.000
109	B	632	GLN	0	-0.029	-0.007	49.055	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	633	GLN	0	-0.103	-0.045	51.568	-0.109	-0.109	0.000	0.000	0.000	0.000
111	B	634	PRO	0	0.016	0.019	54.963	-0.043	-0.043	0.000	0.000	0.000	0.000
112	B	635	GLU	-1	-0.906	-0.947	58.327	5.055	5.055	0.000	0.000	0.000	0.000
113	B	636	THR	0	0.037	-0.002	58.421	0.131	0.131	0.000	0.000	0.000	0.000
114	B	637	ARG	1	0.846	0.916	58.004	-5.304	-5.304	0.000	0.000	0.000	0.000
115	B	638	THR	0	0.045	0.021	55.532	0.033	0.033	0.000	0.000	0.000	0.000
116	B	639	ALA	0	0.010	0.005	54.214	0.123	0.123	0.000	0.000	0.000	0.000
117	B	640	SER	0	-0.021	-0.038	53.976	0.091	0.091	0.000	0.000	0.000	0.000
118	B	641	ASP	-1	-0.824	-0.892	54.173	5.623	5.623	0.000	0.000	0.000	0.000
119	B	642	LYS	1	0.830	0.916	49.002	-6.254	-6.254	0.000	0.000	0.000	0.000
120	B	643	LEU	0	0.022	0.006	49.710	0.133	0.133	0.000	0.000	0.000	0.000
121	B	644	ASP	-1	-0.805	-0.885	50.978	5.762	5.762	0.000	0.000	0.000	0.000
122	B	645	LEU	0	-0.042	-0.013	47.453	0.068	0.068	0.000	0.000	0.000	0.000
123	B	646	ALA	0	0.025	0.011	46.189	0.126	0.126	0.000	0.000	0.000	0.000
124	B	647	ALA	0	-0.023	-0.018	46.398	0.091	0.091	0.000	0.000	0.000	0.000
125	B	648	ASN	0	-0.017	-0.020	47.891	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	649	LEU	0	-0.016	0.006	41.240	0.062	0.062	0.000	0.000	0.000	0.000
127	B	650	LEU	0	-0.006	0.003	43.083	0.099	0.099	0.000	0.000	0.000	0.000
128	B	651	GLN	0	-0.117	-0.047	45.114	-0.075	-0.075	0.000	0.000	0.000	0.000
129	B	652	GLY	0	0.061	0.014	44.194	-0.055	-0.055	0.000	0.000	0.000	0.000
130	B	653	ASN	0	-0.070	-0.027	39.647	0.102	0.102	0.000	0.000	0.000	0.000
131	B	654	GLN	0	0.134	0.072	43.572	-0.097	-0.097	0.000	0.000	0.000	0.000
132	B	655	LYS	1	0.895	0.943	41.503	-7.308	-7.308	0.000	0.000	0.000	0.000
133	B	656	GLU	-1	-0.895	-0.950	40.531	7.438	7.438	0.000	0.000	0.000	0.000
134	B	657	HIS	0	-0.001	0.009	40.650	0.120	0.120	0.000	0.000	0.000	0.000
135	B	658	VAL	0	-0.014	-0.008	45.626	-0.119	-0.119	0.000	0.000	0.000	0.000
136	B	659	PHE	0	0.007	0.005	47.123	-0.156	-0.156	0.000	0.000	0.000	0.000
137	B	660	GLU	-1	-0.787	-0.902	44.162	6.727	6.727	0.000	0.000	0.000	0.000
138	B	661	LEU	0	-0.036	-0.011	48.087	-0.107	-0.107	0.000	0.000	0.000	0.000
139	B	662	GLY	0	-0.005	-0.004	50.370	-0.121	-0.121	0.000	0.000	0.000	0.000
140	B	663	ALA	0	0.011	0.007	50.742	-0.118	-0.118	0.000	0.000	0.000	0.000
141	B	664	LEU	0	-0.005	-0.005	48.237	-0.102	-0.102	0.000	0.000	0.000	0.000
142	B	665	LYS	1	0.866	0.924	52.649	-5.967	-5.967	0.000	0.000	0.000	0.000
143	B	666	GLU	-1	-0.897	-0.952	55.774	5.317	5.317	0.000	0.000	0.000	0.000
144	B	667	ALA	0	-0.003	0.001	54.751	-0.109	-0.109	0.000	0.000	0.000	0.000
145	B	668	LYS	1	0.844	0.896	55.489	-5.647	-5.647	0.000	0.000	0.000	0.000
146	B	669	MET	0	-0.075	-0.031	58.117	-0.078	-0.078	0.000	0.000	0.000	0.000
147	B	670	LEU	0	-0.003	-0.006	59.671	-0.103	-0.103	0.000	0.000	0.000	0.000
148	B	671	LEU	0	0.038	0.026	56.905	-0.081	-0.081	0.000	0.000	0.000	0.000
149	B	672	ARG	1	0.978	0.994	61.440	-5.001	-5.001	0.000	0.000	0.000	0.000
150	B	673	MET	0	-0.059	-0.033	64.162	-0.071	-0.071	0.000	0.000	0.000	0.000
151	B	674	GLN	0	-0.007	-0.021	62.059	-0.041	-0.041	0.000	0.000	0.000	0.000
152	B	675	GLU	-1	-0.808	-0.904	64.418	4.918	4.918	0.000	0.000	0.000	0.000
153	B	676	THR	0	-0.059	-0.033	67.013	-0.102	-0.102	0.000	0.000	0.000	0.000
154	B	677	PHE	0	-0.022	-0.024	67.966	-0.077	-0.077	0.000	0.000	0.000	0.000
155	B	678	GLU	-1	-0.724	-0.846	66.537	4.729	4.729	0.000	0.000	0.000	0.000
156	B	679	ARG	1	0.805	0.914	70.546	-4.478	-4.478	0.000	0.000	0.000	0.000
157	B	680	ASP	-1	-0.863	-0.915	72.967	4.236	4.236	0.000	0.000	0.000	0.000
158	B	681	LEU	0	-0.065	-0.040	72.960	-0.057	-0.057	0.000	0.000	0.000	0.000
159	B	682	THR	0	-0.054	-0.005	74.124	-0.049	-0.049	0.000	0.000	0.000	0.000
160	B	683	ASP	-1	-0.784	-0.886	71.617	4.443	4.443	0.000	0.000	0.000	0.000
161	B	684	SER	0	0.012	0.004	66.739	0.047	0.047	0.000	0.000	0.000	0.000
162	B	685	PHE	0	-0.090	-0.082	66.524	-0.044	-0.044	0.000	0.000	0.000	0.000
163	B	686	VAL	0	0.006	-0.002	61.478	0.060	0.060	0.000	0.000	0.000	0.000
164	B	687	GLY	0	0.012	0.019	59.416	0.024	0.024	0.000	0.000	0.000	0.000
165	B	688	LEU	0	-0.074	-0.012	59.353	0.066	0.066	0.000	0.000	0.000	0.000
166	B	689	SER	0	0.066	0.030	58.904	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	690	VAL	0	0.107	0.048	59.845	-0.103	-0.103	0.000	0.000	0.000	0.000
168	B	691	ASN	0	-0.003	-0.020	61.549	-0.091	-0.091	0.000	0.000	0.000	0.000
169	B	692	GLN	0	0.049	0.025	60.266	-0.071	-0.071	0.000	0.000	0.000	0.000
170	B	693	THR	0	0.029	0.018	63.798	-0.078	-0.078	0.000	0.000	0.000	0.000
171	B	694	MET	0	-0.057	-0.026	66.213	-0.070	-0.070	0.000	0.000	0.000	0.000
172	B	695	PHE	0	0.023	0.016	67.428	-0.084	-0.084	0.000	0.000	0.000	0.000
173	B	696	LYS	1	0.821	0.911	68.548	-4.663	-4.663	0.000	0.000	0.000	0.000
174	B	697	LEU	0	-0.006	-0.003	69.730	-0.078	-0.078	0.000	0.000	0.000	0.000
175	B	698	ILE	0	-0.064	-0.036	71.069	-0.076	-0.076	0.000	0.000	0.000	0.000
176	B	699	LYS	1	0.926	0.973	71.925	-4.469	-4.469	0.000	0.000	0.000	0.000
177	B	700	LEU	0	-0.028	-0.005	73.418	-0.046	-0.046	0.000	0.000	0.000	0.000
178	B	701	GLY	0	0.002	0.010	76.419	-0.048	-0.048	0.000	0.000	0.000	0.000
179	B	702	TYR	0	0.030	0.021	75.100	-0.059	-0.059	0.000	0.000	0.000	0.000
180	B	703	HIS	0	0.037	-0.005	75.121	0.106	0.106	0.000	0.000	0.000	0.000
181	B	704	GLY	0	-0.019	-0.008	75.649	0.027	0.027	0.000	0.000	0.000	0.000
182	B	705	ARG	1	0.884	0.928	72.560	-4.204	-4.204	0.000	0.000	0.000	0.000
183	B	706	ALA	0	0.032	0.023	70.934	0.064	0.064	0.000	0.000	0.000	0.000
184	B	707	LYS	1	0.901	0.949	70.648	-4.295	-4.295	0.000	0.000	0.000	0.000
185	B	708	LYS	1	0.903	0.944	69.579	-4.498	-4.498	0.000	0.000	0.000	0.000
186	B	709	ILE	0	0.061	0.032	65.536	0.048	0.048	0.000	0.000	0.000	0.000
187	B	710	GLN	0	0.065	0.035	66.418	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	711	SER	0	-0.096	-0.049	66.713	0.028	0.028	0.000	0.000	0.000	0.000
189	B	712	GLU	-1	-0.902	-0.933	64.951	4.728	4.728	0.000	0.000	0.000	0.000
190	B	713	PHE	0	-0.010	-0.022	60.665	0.026	0.026	0.000	0.000	0.000	0.000
191	B	714	LYS	1	0.914	0.970	61.994	-4.881	-4.881	0.000	0.000	0.000	0.000
192	B	715	VAL	0	0.014	0.017	62.987	0.039	0.039	0.000	0.000	0.000	0.000
193	B	716	PRO	0	0.034	0.009	61.184	-0.087	-0.087	0.000	0.000	0.000	0.000
194	B	717	GLU	-1	-0.888	-0.947	64.263	4.472	4.472	0.000	0.000	0.000	0.000
195	B	718	ARG	1	0.962	0.974	64.332	-4.810	-4.810	0.000	0.000	0.000	0.000
196	B	719	VAL	0	0.031	0.017	61.937	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	720	ALA	0	0.035	0.017	65.275	-0.037	-0.037	0.000	0.000	0.000	0.000
198	B	721	TRP	0	-0.042	-0.019	68.169	-0.036	-0.036	0.000	0.000	0.000	0.000
199	B	722	TRP	0	0.035	0.002	66.790	-0.056	-0.056	0.000	0.000	0.000	0.000
200	B	723	ILE	0	-0.027	-0.001	64.636	-0.020	-0.020	0.000	0.000	0.000	0.000
201	B	724	ARG	1	0.915	0.948	68.644	-4.402	-4.402	0.000	0.000	0.000	0.000
202	B	725	LEU	0	-0.005	0.006	71.959	-0.052	-0.052	0.000	0.000	0.000	0.000
203	B	726	GLN	0	-0.012	-0.017	66.158	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	727	ALA	0	-0.025	-0.006	71.387	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	728	LEU	0	-0.037	-0.021	72.785	-0.037	-0.037	0.000	0.000	0.000	0.000
206	B	729	VAL	0	-0.028	0.006	74.142	-0.047	-0.047	0.000	0.000	0.000	0.000
207	B	730	ALA	0	-0.015	0.004	73.231	-0.029	-0.029	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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