FMO DATABASE

FMODB ID: LZ5R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2099822.680819
FMO2-HF: Nuclear repulsion	2017804.964204
FMO2-HF: Total energy	-82017.716615
FMO2-MP2: Total energy	-82258.978619

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.
53.255	55.491	0.001	-0.861	-1.375	0.005

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 : -0.930 / q_NPA : -0.973

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	-0.002	-0.004	3.605	-5.512	-3.276	0.001	-0.861	-1.375	0.005
4	B	527	ASN	0	-0.030	-0.021	6.019	-9.845	-9.845	0.000	0.000	0.000	0.000
5	B	528	HIS	0	-0.032	-0.028	7.717	-0.632	-0.632	0.000	0.000	0.000	0.000
6	B	529	GLU	-1	-0.927	-0.914	10.485	23.347	23.347	0.000	0.000	0.000	0.000
7	B	530	PRO	0	-0.010	-0.011	11.040	1.403	1.403	0.000	0.000	0.000	0.000
8	B	531	ARG	1	0.994	0.966	14.515	-14.774	-14.774	0.000	0.000	0.000	0.000
9	B	532	ALA	0	0.086	0.042	15.739	0.241	0.241	0.000	0.000	0.000	0.000
10	B	533	GLY	0	0.011	0.001	16.709	-0.674	-0.674	0.000	0.000	0.000	0.000
11	B	534	ARG	1	0.770	0.864	17.928	-14.668	-14.668	0.000	0.000	0.000	0.000
12	B	535	GLN	0	0.085	0.043	11.272	-0.423	-0.423	0.000	0.000	0.000	0.000
13	B	536	VAL	0	0.022	0.030	13.785	0.957	0.957	0.000	0.000	0.000	0.000
14	B	537	PRO	0	-0.021	-0.018	15.581	0.024	0.024	0.000	0.000	0.000	0.000
15	B	538	LEU	0	-0.003	0.019	11.180	-0.385	-0.385	0.000	0.000	0.000	0.000
16	B	539	LEU	0	0.029	0.021	9.202	0.320	0.320	0.000	0.000	0.000	0.000
17	B	540	LEU	0	0.005	0.000	12.669	0.013	0.013	0.000	0.000	0.000	0.000
18	B	541	SER	0	-0.105	-0.060	14.817	-0.500	-0.500	0.000	0.000	0.000	0.000
19	B	542	MET	0	-0.046	-0.018	7.509	0.137	0.137	0.000	0.000	0.000	0.000
20	B	543	GLU	-1	-0.891	-0.941	12.586	17.843	17.843	0.000	0.000	0.000	0.000
21	B	544	GLU	-1	-0.907	-0.935	8.069	32.698	32.698	0.000	0.000	0.000	0.000
22	B	545	ASP	-1	-0.827	-0.940	12.216	16.665	16.665	0.000	0.000	0.000	0.000
23	B	546	GLU	-1	-0.812	-0.875	13.895	17.437	17.437	0.000	0.000	0.000	0.000
24	B	547	LEU	0	0.051	0.032	8.252	-0.588	-0.588	0.000	0.000	0.000	0.000
25	B	548	ALA	0	0.016	0.001	12.650	-0.250	-0.250	0.000	0.000	0.000	0.000
26	B	549	LEU	0	-0.032	-0.014	14.702	-0.924	-0.924	0.000	0.000	0.000	0.000
27	B	550	ASP	-1	-0.795	-0.892	13.970	17.935	17.935	0.000	0.000	0.000	0.000
28	B	551	LYS	1	0.799	0.875	10.754	-24.439	-24.439	0.000	0.000	0.000	0.000
29	B	552	ALA	0	-0.004	0.006	15.363	-0.603	-0.603	0.000	0.000	0.000	0.000
30	B	553	ILE	0	-0.019	-0.010	18.911	-0.807	-0.807	0.000	0.000	0.000	0.000
31	B	554	GLU	-1	-0.847	-0.907	13.629	20.543	20.543	0.000	0.000	0.000	0.000
32	B	555	SER	0	-0.058	-0.033	18.350	-0.610	-0.610	0.000	0.000	0.000	0.000
33	B	556	GLY	0	-0.010	-0.001	20.383	-0.556	-0.556	0.000	0.000	0.000	0.000
34	B	557	ASP	-1	-0.857	-0.943	23.007	12.087	12.087	0.000	0.000	0.000	0.000
35	B	558	THR	0	0.017	-0.010	24.257	0.140	0.140	0.000	0.000	0.000	0.000
36	B	559	ASP	-1	-0.872	-0.915	26.168	11.929	11.929	0.000	0.000	0.000	0.000
37	B	560	LEU	0	-0.033	-0.005	19.147	0.180	0.180	0.000	0.000	0.000	0.000
38	B	561	ILE	0	-0.001	-0.005	22.134	0.393	0.393	0.000	0.000	0.000	0.000
39	B	562	TYR	0	-0.002	-0.011	23.302	-0.022	-0.022	0.000	0.000	0.000	0.000
40	B	563	PHE	0	-0.024	-0.017	20.198	0.003	0.003	0.000	0.000	0.000	0.000
41	B	564	VAL	0	0.001	0.001	18.749	0.055	0.055	0.000	0.000	0.000	0.000
42	B	565	ILE	0	-0.001	0.008	21.628	-0.073	-0.073	0.000	0.000	0.000	0.000
43	B	566	HIS	0	0.001	0.005	24.277	-0.290	-0.290	0.000	0.000	0.000	0.000
44	B	567	GLN	0	-0.007	-0.001	20.817	0.125	0.125	0.000	0.000	0.000	0.000
45	B	568	LEU	0	0.029	0.007	19.134	-0.136	-0.136	0.000	0.000	0.000	0.000
46	B	569	ARG	1	0.831	0.919	23.254	-9.932	-9.932	0.000	0.000	0.000	0.000
47	B	570	ARG	1	0.849	0.924	26.237	-10.943	-10.943	0.000	0.000	0.000	0.000
48	B	571	LYS	1	0.807	0.898	17.897	-17.216	-17.216	0.000	0.000	0.000	0.000
49	B	572	LEU	0	-0.005	0.003	20.749	0.042	0.042	0.000	0.000	0.000	0.000
50	B	573	PRO	0	-0.003	-0.008	24.889	-0.452	-0.452	0.000	0.000	0.000	0.000
51	B	574	LEU	0	0.025	0.012	26.737	0.381	0.381	0.000	0.000	0.000	0.000
52	B	575	ALA	0	0.077	0.051	28.022	0.186	0.186	0.000	0.000	0.000	0.000
53	B	576	SER	0	-0.048	-0.020	22.002	0.362	0.362	0.000	0.000	0.000	0.000
54	B	577	PHE	0	0.026	0.007	23.304	0.359	0.359	0.000	0.000	0.000	0.000
55	B	578	PHE	0	0.003	-0.013	24.589	0.218	0.218	0.000	0.000	0.000	0.000
56	B	579	ARG	1	0.848	0.914	18.707	-14.654	-14.654	0.000	0.000	0.000	0.000
57	B	580	VAL	0	-0.030	-0.001	19.445	0.348	0.348	0.000	0.000	0.000	0.000
58	B	581	VAL	0	-0.006	-0.014	21.617	0.196	0.196	0.000	0.000	0.000	0.000
59	B	582	SER	0	-0.049	-0.035	24.066	0.062	0.062	0.000	0.000	0.000	0.000
60	B	583	SER	0	-0.071	-0.030	20.577	0.164	0.164	0.000	0.000	0.000	0.000
61	B	584	ARG	1	0.820	0.892	15.278	-16.884	-16.884	0.000	0.000	0.000	0.000
62	B	585	PRO	0	0.051	0.016	21.780	-0.194	-0.194	0.000	0.000	0.000	0.000
63	B	586	THR	0	0.007	-0.001	23.560	-0.459	-0.459	0.000	0.000	0.000	0.000
64	B	587	ALA	0	0.015	0.012	23.035	-0.297	-0.297	0.000	0.000	0.000	0.000
65	B	588	SER	0	0.016	0.007	25.119	-0.354	-0.354	0.000	0.000	0.000	0.000
66	B	589	ALA	0	-0.015	-0.004	27.900	-0.378	-0.378	0.000	0.000	0.000	0.000
67	B	590	MET	0	-0.013	0.004	27.736	-0.221	-0.221	0.000	0.000	0.000	0.000
68	B	591	VAL	0	0.001	-0.008	27.485	-0.294	-0.294	0.000	0.000	0.000	0.000
69	B	592	GLU	-1	-0.730	-0.843	30.201	9.103	9.103	0.000	0.000	0.000	0.000
70	B	593	ALA	0	-0.051	-0.022	32.770	-0.323	-0.323	0.000	0.000	0.000	0.000
71	B	594	LEU	0	0.006	-0.001	30.610	-0.251	-0.251	0.000	0.000	0.000	0.000
72	B	595	ALA	0	-0.021	-0.005	34.299	-0.237	-0.237	0.000	0.000	0.000	0.000
73	B	596	ARG	1	0.847	0.929	34.696	-8.885	-8.885	0.000	0.000	0.000	0.000
74	B	597	ASN	0	-0.019	-0.030	38.023	-0.167	-0.167	0.000	0.000	0.000	0.000
75	B	598	SER	0	-0.017	0.002	38.474	0.098	0.098	0.000	0.000	0.000	0.000
76	B	599	ASP	-1	-0.877	-0.914	39.744	6.928	6.928	0.000	0.000	0.000	0.000
77	B	600	GLY	0	-0.089	-0.031	41.547	-0.023	-0.023	0.000	0.000	0.000	0.000
78	B	601	ASP	-1	-0.882	-0.945	41.754	7.216	7.216	0.000	0.000	0.000	0.000
79	B	602	GLY	0	-0.023	-0.011	43.530	-0.036	-0.036	0.000	0.000	0.000	0.000
80	B	603	ASN	0	-0.084	-0.051	44.362	-0.063	-0.063	0.000	0.000	0.000	0.000
81	B	604	GLU	-1	-0.772	-0.861	40.702	7.771	7.771	0.000	0.000	0.000	0.000
82	B	605	ASP	-1	-0.790	-0.887	35.908	8.622	8.622	0.000	0.000	0.000	0.000
83	B	606	THR	0	0.002	-0.028	38.175	0.132	0.132	0.000	0.000	0.000	0.000
84	B	607	ALA	0	-0.042	-0.014	39.145	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	608	LEU	0	0.001	0.007	31.786	0.105	0.105	0.000	0.000	0.000	0.000
86	B	609	LEU	0	-0.023	-0.003	34.754	0.191	0.191	0.000	0.000	0.000	0.000
87	B	610	LYS	1	0.813	0.902	36.099	-7.136	-7.136	0.000	0.000	0.000	0.000
88	B	611	ASP	-1	-0.861	-0.936	34.414	8.914	8.914	0.000	0.000	0.000	0.000
89	B	612	LEU	0	-0.005	0.004	29.758	0.159	0.159	0.000	0.000	0.000	0.000
90	B	613	TYR	0	-0.058	-0.070	32.537	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	614	TYR	0	-0.053	-0.019	34.882	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	615	GLN	0	-0.060	-0.050	30.490	0.294	0.294	0.000	0.000	0.000	0.000
93	B	616	ASP	-1	-0.829	-0.902	28.642	10.823	10.823	0.000	0.000	0.000	0.000
94	B	617	ASP	-1	-0.835	-0.881	31.244	8.422	8.422	0.000	0.000	0.000	0.000
95	B	618	ARG	1	0.800	0.914	30.786	-9.726	-9.726	0.000	0.000	0.000	0.000
96	B	619	ARG	1	0.783	0.846	35.381	-8.286	-8.286	0.000	0.000	0.000	0.000
97	B	620	LEU	0	0.004	0.011	38.570	-0.196	-0.196	0.000	0.000	0.000	0.000
98	B	621	ASP	-1	-0.815	-0.878	35.478	8.438	8.438	0.000	0.000	0.000	0.000
99	B	622	GLY	0	0.057	0.011	38.520	-0.104	-0.104	0.000	0.000	0.000	0.000
100	B	623	ALA	0	-0.037	-0.022	39.951	-0.169	-0.169	0.000	0.000	0.000	0.000
101	B	624	SER	0	-0.020	-0.038	41.100	-0.223	-0.223	0.000	0.000	0.000	0.000
102	B	625	VAL	0	-0.050	-0.009	39.986	-0.079	-0.079	0.000	0.000	0.000	0.000
103	B	626	PHE	0	0.031	0.016	42.968	-0.142	-0.142	0.000	0.000	0.000	0.000
104	B	627	ILE	0	0.008	-0.008	45.678	-0.184	-0.184	0.000	0.000	0.000	0.000
105	B	628	ARG	1	0.808	0.872	40.644	-7.630	-7.630	0.000	0.000	0.000	0.000
106	B	629	GLU	-1	-0.764	-0.860	46.082	6.677	6.677	0.000	0.000	0.000	0.000
107	B	630	ALA	0	-0.023	-0.015	48.581	-0.148	-0.148	0.000	0.000	0.000	0.000
108	B	631	LEU	0	-0.056	-0.021	48.736	-0.142	-0.142	0.000	0.000	0.000	0.000
109	B	632	GLN	0	-0.028	-0.010	49.069	0.019	0.019	0.000	0.000	0.000	0.000
110	B	633	GLN	0	-0.077	-0.040	51.618	-0.071	-0.071	0.000	0.000	0.000	0.000
111	B	634	PRO	0	0.008	0.011	54.928	-0.049	-0.049	0.000	0.000	0.000	0.000
112	B	635	GLU	-1	-0.900	-0.947	58.463	5.078	5.078	0.000	0.000	0.000	0.000
113	B	636	THR	0	0.030	-0.014	58.679	0.131	0.131	0.000	0.000	0.000	0.000
114	B	637	ARG	1	0.813	0.896	57.871	-5.333	-5.333	0.000	0.000	0.000	0.000
115	B	638	THR	0	0.019	-0.001	55.863	0.053	0.053	0.000	0.000	0.000	0.000
116	B	639	ALA	0	0.026	0.007	54.510	0.124	0.124	0.000	0.000	0.000	0.000
117	B	640	SER	0	-0.034	-0.037	54.116	0.093	0.093	0.000	0.000	0.000	0.000
118	B	641	ASP	-1	-0.801	-0.864	53.859	5.683	5.683	0.000	0.000	0.000	0.000
119	B	642	LYS	1	0.840	0.928	49.498	-6.217	-6.217	0.000	0.000	0.000	0.000
120	B	643	LEU	0	0.024	0.011	49.829	0.130	0.130	0.000	0.000	0.000	0.000
121	B	644	ASP	-1	-0.798	-0.872	51.045	5.785	5.785	0.000	0.000	0.000	0.000
122	B	645	LEU	0	-0.033	-0.016	47.745	0.084	0.084	0.000	0.000	0.000	0.000
123	B	646	ALA	0	0.017	0.008	46.162	0.144	0.144	0.000	0.000	0.000	0.000
124	B	647	ALA	0	-0.010	-0.010	46.259	0.090	0.090	0.000	0.000	0.000	0.000
125	B	648	ASN	0	-0.015	-0.018	47.759	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	649	LEU	0	-0.003	0.015	41.238	0.076	0.076	0.000	0.000	0.000	0.000
127	B	650	LEU	0	0.012	0.014	42.795	0.131	0.131	0.000	0.000	0.000	0.000
128	B	651	GLN	0	-0.082	-0.046	44.891	-0.046	-0.046	0.000	0.000	0.000	0.000
129	B	652	GLY	0	0.010	-0.006	44.055	-0.071	-0.071	0.000	0.000	0.000	0.000
130	B	653	ASN	0	0.036	0.030	39.435	0.129	0.129	0.000	0.000	0.000	0.000
131	B	654	GLN	0	0.015	0.032	43.209	-0.126	-0.126	0.000	0.000	0.000	0.000
132	B	655	LYS	1	0.885	0.919	40.775	-7.448	-7.448	0.000	0.000	0.000	0.000
133	B	656	GLU	-1	-0.893	-0.943	40.476	7.475	7.475	0.000	0.000	0.000	0.000
134	B	657	HIS	0	-0.025	-0.026	40.698	0.015	0.015	0.000	0.000	0.000	0.000
135	B	658	VAL	0	-0.031	-0.020	45.591	-0.120	-0.120	0.000	0.000	0.000	0.000
136	B	659	PHE	0	0.001	0.008	47.281	-0.159	-0.159	0.000	0.000	0.000	0.000
137	B	660	GLU	-1	-0.770	-0.887	44.174	6.751	6.751	0.000	0.000	0.000	0.000
138	B	661	LEU	0	-0.039	-0.016	47.805	-0.109	-0.109	0.000	0.000	0.000	0.000
139	B	662	GLY	0	0.008	0.009	50.396	-0.120	-0.120	0.000	0.000	0.000	0.000
140	B	663	ALA	0	0.029	0.011	51.005	-0.114	-0.114	0.000	0.000	0.000	0.000
141	B	664	LEU	0	-0.013	-0.007	48.065	-0.091	-0.091	0.000	0.000	0.000	0.000
142	B	665	LYS	1	0.859	0.917	52.496	-6.002	-6.002	0.000	0.000	0.000	0.000
143	B	666	GLU	-1	-0.897	-0.964	55.847	5.339	5.339	0.000	0.000	0.000	0.000
144	B	667	ALA	0	-0.004	0.006	54.835	-0.107	-0.107	0.000	0.000	0.000	0.000
145	B	668	LYS	1	0.863	0.905	55.743	-5.667	-5.667	0.000	0.000	0.000	0.000
146	B	669	MET	0	-0.088	-0.034	58.434	-0.086	-0.086	0.000	0.000	0.000	0.000
147	B	670	LEU	0	-0.004	-0.008	59.562	-0.102	-0.102	0.000	0.000	0.000	0.000
148	B	671	LEU	0	0.032	0.024	57.024	-0.089	-0.089	0.000	0.000	0.000	0.000
149	B	672	ARG	1	0.994	0.999	61.566	-5.014	-5.014	0.000	0.000	0.000	0.000
150	B	673	MET	0	-0.078	-0.033	64.229	-0.079	-0.079	0.000	0.000	0.000	0.000
151	B	674	GLN	0	-0.006	-0.017	61.874	-0.040	-0.040	0.000	0.000	0.000	0.000
152	B	675	GLU	-1	-0.792	-0.893	64.660	4.904	4.904	0.000	0.000	0.000	0.000
153	B	676	THR	0	-0.071	-0.026	66.989	-0.103	-0.103	0.000	0.000	0.000	0.000
154	B	677	PHE	0	-0.005	-0.018	67.984	-0.084	-0.084	0.000	0.000	0.000	0.000
155	B	678	GLU	-1	-0.751	-0.862	66.484	4.748	4.748	0.000	0.000	0.000	0.000
156	B	679	ARG	1	0.805	0.896	70.702	-4.500	-4.500	0.000	0.000	0.000	0.000
157	B	680	ASP	-1	-0.838	-0.892	72.903	4.254	4.254	0.000	0.000	0.000	0.000
158	B	681	LEU	0	-0.080	-0.044	72.992	-0.066	-0.066	0.000	0.000	0.000	0.000
159	B	682	THR	0	-0.059	-0.012	74.367	-0.052	-0.052	0.000	0.000	0.000	0.000
160	B	683	ASP	-1	-0.782	-0.886	71.468	4.480	4.480	0.000	0.000	0.000	0.000
161	B	684	SER	0	-0.001	0.001	66.939	0.042	0.042	0.000	0.000	0.000	0.000
162	B	685	PHE	0	-0.081	-0.075	66.410	-0.036	-0.036	0.000	0.000	0.000	0.000
163	B	686	VAL	0	0.007	-0.006	61.282	0.060	0.060	0.000	0.000	0.000	0.000
164	B	687	GLY	0	0.019	0.020	59.208	0.030	0.030	0.000	0.000	0.000	0.000
165	B	688	LEU	0	-0.073	-0.009	59.192	0.060	0.060	0.000	0.000	0.000	0.000
166	B	689	SER	0	0.061	0.007	58.800	0.009	0.009	0.000	0.000	0.000	0.000
167	B	690	VAL	0	0.078	0.036	60.028	-0.104	-0.104	0.000	0.000	0.000	0.000
168	B	691	ASN	0	0.011	-0.008	61.361	-0.088	-0.088	0.000	0.000	0.000	0.000
169	B	692	GLN	0	0.081	0.060	60.671	-0.045	-0.045	0.000	0.000	0.000	0.000
170	B	693	THR	0	0.034	0.017	63.732	-0.078	-0.078	0.000	0.000	0.000	0.000
171	B	694	MET	0	-0.066	-0.032	66.222	-0.070	-0.070	0.000	0.000	0.000	0.000
172	B	695	PHE	0	-0.004	-0.005	67.329	-0.080	-0.080	0.000	0.000	0.000	0.000
173	B	696	LYS	1	0.811	0.896	68.499	-4.670	-4.670	0.000	0.000	0.000	0.000
174	B	697	LEU	0	-0.004	-0.001	69.766	-0.077	-0.077	0.000	0.000	0.000	0.000
175	B	698	ILE	0	-0.058	-0.030	71.048	-0.074	-0.074	0.000	0.000	0.000	0.000
176	B	699	LYS	1	0.922	0.970	71.730	-4.486	-4.486	0.000	0.000	0.000	0.000
177	B	700	LEU	0	-0.022	0.000	73.333	-0.041	-0.041	0.000	0.000	0.000	0.000
178	B	701	GLY	0	0.018	0.021	76.427	-0.050	-0.050	0.000	0.000	0.000	0.000
179	B	702	TYR	0	0.033	0.023	74.863	-0.050	-0.050	0.000	0.000	0.000	0.000
180	B	703	HIS	0	0.028	-0.013	75.092	0.103	0.103	0.000	0.000	0.000	0.000
181	B	704	GLY	0	-0.001	0.004	75.128	0.034	0.034	0.000	0.000	0.000	0.000
182	B	705	ARG	1	0.887	0.933	72.355	-4.218	-4.218	0.000	0.000	0.000	0.000
183	B	706	ALA	0	0.038	0.030	70.682	0.068	0.068	0.000	0.000	0.000	0.000
184	B	707	LYS	1	0.897	0.939	70.338	-4.314	-4.314	0.000	0.000	0.000	0.000
185	B	708	LYS	1	0.834	0.915	69.494	-4.509	-4.509	0.000	0.000	0.000	0.000
186	B	709	ILE	0	0.061	0.039	65.614	0.056	0.056	0.000	0.000	0.000	0.000
187	B	710	GLN	0	0.026	0.004	66.347	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	711	SER	0	-0.088	-0.054	66.875	0.028	0.028	0.000	0.000	0.000	0.000
189	B	712	GLU	-1	-0.801	-0.897	64.929	4.691	4.691	0.000	0.000	0.000	0.000
190	B	713	PHE	0	0.003	-0.003	60.478	0.028	0.028	0.000	0.000	0.000	0.000
191	B	714	LYS	1	0.858	0.935	62.082	-4.878	-4.878	0.000	0.000	0.000	0.000
192	B	715	VAL	0	0.019	0.023	63.096	0.023	0.023	0.000	0.000	0.000	0.000
193	B	716	PRO	0	0.058	0.018	61.319	-0.100	-0.100	0.000	0.000	0.000	0.000
194	B	717	GLU	-1	-0.899	-0.948	64.551	4.475	4.475	0.000	0.000	0.000	0.000
195	B	718	ARG	1	0.978	0.978	64.311	-4.805	-4.805	0.000	0.000	0.000	0.000
196	B	719	VAL	0	0.018	0.012	62.106	-0.022	-0.022	0.000	0.000	0.000	0.000
197	B	720	ALA	0	0.034	0.008	65.477	-0.029	-0.029	0.000	0.000	0.000	0.000
198	B	721	TRP	0	-0.037	0.004	68.233	-0.056	-0.056	0.000	0.000	0.000	0.000
199	B	722	TRP	0	0.033	0.004	66.699	-0.053	-0.053	0.000	0.000	0.000	0.000
200	B	723	ILE	0	0.005	0.014	64.570	-0.035	-0.035	0.000	0.000	0.000	0.000
201	B	724	ARG	1	0.887	0.943	68.592	-4.418	-4.418	0.000	0.000	0.000	0.000
202	B	725	LEU	0	0.015	0.011	72.216	-0.052	-0.052	0.000	0.000	0.000	0.000
203	B	726	GLN	0	-0.016	-0.023	66.234	-0.013	-0.013	0.000	0.000	0.000	0.000
204	B	727	ALA	0	-0.021	-0.004	71.412	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	728	LEU	0	-0.035	-0.027	72.813	-0.042	-0.042	0.000	0.000	0.000	0.000
206	B	729	VAL	0	-0.045	0.003	73.989	-0.056	-0.056	0.000	0.000	0.000	0.000
207	B	730	ALA	0	-0.013	-0.001	73.847	-0.015	-0.015	0.000	0.000	0.000	0.000

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