FMO DATABASE

FMODB ID: VQMG1

Calculation Name: 3BWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BWT

Chain ID: A

ChEMBL ID:

UniProt ID: P25339

Base Structure: X-ray

Registration Date: 2023-09-24

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4800389.457876
FMO2-HF: Nuclear repulsion	4667725.507322
FMO2-HF: Total energy	-132663.950553
FMO2-MP2: Total energy	-133050.155499

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(A:554:SER)

Summations of interaction energy for fragment #1(A:554:SER)

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.
-13.685	-7.152	3.31	-4.306	-5.535	-0.021

Interaction energy analysis for fragmet #1(A:554:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.015

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	A	556	PHE	0	0.028	0.011	2.903	-4.019	-0.987	0.063	-1.395	-1.700	0.002
4	A	557	ALA	0	-0.055	-0.015	2.899	-0.876	0.154	0.278	-0.485	-0.823	0.003
5	A	558	ASP	-1	-0.913	-0.947	4.815	-1.114	-0.958	-0.001	-0.014	-0.141	0.000
6	A	559	ALA	0	-0.045	-0.006	7.576	0.007	0.007	0.000	0.000	0.000	0.000
7	A	560	VAL	0	0.003	-0.011	9.303	0.010	0.010	0.000	0.000	0.000	0.000
8	A	561	LEU	0	0.015	0.003	12.248	0.037	0.037	0.000	0.000	0.000	0.000
9	A	562	ASP	-1	-0.858	-0.946	13.919	0.173	0.173	0.000	0.000	0.000	0.000
10	A	563	GLN	0	-0.051	-0.015	11.650	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	564	TYR	0	-0.039	-0.039	8.762	0.119	0.119	0.000	0.000	0.000	0.000
12	A	565	ILE	0	0.002	0.016	14.917	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	566	GLY	0	-0.007	-0.003	18.398	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	567	SER	0	-0.074	-0.044	15.565	0.005	0.005	0.000	0.000	0.000	0.000
15	A	568	ILE	0	0.003	0.012	14.525	0.078	0.078	0.000	0.000	0.000	0.000
16	A	569	HIS	0	0.065	0.037	14.263	0.060	0.060	0.000	0.000	0.000	0.000
17	A	570	SER	0	-0.031	-0.019	14.052	0.039	0.039	0.000	0.000	0.000	0.000
18	A	571	LEU	0	-0.046	-0.032	9.327	0.115	0.115	0.000	0.000	0.000	0.000
19	A	572	CYS	0	-0.075	-0.042	10.282	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	573	LYS	1	0.890	0.965	11.636	-0.669	-0.669	0.000	0.000	0.000	0.000
21	A	574	ASP	-1	-0.884	-0.954	6.854	1.064	1.064	0.000	0.000	0.000	0.000
22	A	575	GLN	0	0.073	0.051	6.969	-0.176	-0.176	0.000	0.000	0.000	0.000
23	A	576	HIS	0	-0.006	-0.015	2.251	-9.120	-6.841	2.971	-2.409	-2.840	-0.026
24	A	577	GLY	0	0.064	0.042	4.655	0.399	0.435	-0.001	-0.003	-0.031	0.000
25	A	578	CYS	0	0.009	0.021	7.353	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	579	ARG	1	0.903	0.942	6.486	0.479	0.479	0.000	0.000	0.000	0.000
27	A	580	PHE	0	-0.031	-0.013	6.119	0.069	0.069	0.000	0.000	0.000	0.000
28	A	581	LEU	0	0.046	0.017	7.754	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	582	GLN	0	-0.007	-0.008	11.258	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	583	LYS	1	0.937	0.987	7.066	-0.575	-0.575	0.000	0.000	0.000	0.000
31	A	584	GLN	0	-0.004	-0.017	10.980	0.011	0.011	0.000	0.000	0.000	0.000
32	A	585	LEU	0	-0.028	-0.019	13.317	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	586	ASP	-1	-0.890	-0.940	14.825	0.024	0.024	0.000	0.000	0.000	0.000
34	A	587	ILE	0	-0.048	-0.018	13.069	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	588	LEU	0	-0.098	-0.017	15.844	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	589	GLY	0	0.078	0.041	18.488	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	590	SER	0	0.037	0.008	19.804	0.009	0.009	0.000	0.000	0.000	0.000
38	A	591	LYS	1	0.998	0.996	20.692	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	592	ALA	0	-0.006	-0.001	16.565	0.011	0.011	0.000	0.000	0.000	0.000
40	A	593	ALA	0	0.033	-0.004	18.422	0.013	0.013	0.000	0.000	0.000	0.000
41	A	594	ASP	-1	-0.847	-0.909	20.695	0.088	0.088	0.000	0.000	0.000	0.000
42	A	595	ALA	0	-0.013	-0.004	18.894	0.003	0.003	0.000	0.000	0.000	0.000
43	A	596	ILE	0	0.001	-0.012	14.982	0.013	0.013	0.000	0.000	0.000	0.000
44	A	597	PHE	0	0.002	0.018	18.938	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	598	GLU	-1	-0.860	-0.930	22.255	0.097	0.097	0.000	0.000	0.000	0.000
46	A	599	GLU	-1	-0.787	-0.887	18.991	0.240	0.240	0.000	0.000	0.000	0.000
47	A	600	THR	0	-0.067	-0.064	17.370	0.007	0.007	0.000	0.000	0.000	0.000
48	A	601	LYS	1	0.845	0.925	20.602	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	602	ASP	-1	-0.923	-0.971	24.139	0.100	0.100	0.000	0.000	0.000	0.000
50	A	603	TYR	0	-0.016	-0.008	20.964	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	604	THR	0	0.019	0.017	21.749	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	605	VAL	0	0.019	-0.004	22.376	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	606	GLU	-1	-0.950	-0.971	20.208	0.143	0.143	0.000	0.000	0.000	0.000
54	A	607	LEU	0	0.025	0.016	16.248	0.005	0.005	0.000	0.000	0.000	0.000
55	A	608	MET	0	-0.030	-0.019	18.463	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	609	THR	0	-0.076	-0.044	20.998	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	610	ASP	-1	-0.725	-0.843	14.969	0.124	0.124	0.000	0.000	0.000	0.000
58	A	611	SER	0	-0.020	-0.014	14.183	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	612	PHE	0	-0.086	-0.074	11.042	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	613	GLY	0	0.083	0.029	13.145	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	614	ASN	0	-0.039	-0.024	15.110	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	615	TYR	0	-0.068	-0.035	13.911	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	616	LEU	0	0.024	0.019	13.243	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	617	ILE	0	0.038	0.021	15.319	0.001	0.001	0.000	0.000	0.000	0.000
65	A	618	GLN	0	-0.043	-0.016	18.537	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	619	LYS	1	0.810	0.907	15.675	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	620	LEU	0	-0.020	-0.026	18.386	0.001	0.001	0.000	0.000	0.000	0.000
68	A	621	LEU	0	-0.046	-0.037	19.881	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	622	GLU	-1	-0.893	-0.943	20.475	0.014	0.014	0.000	0.000	0.000	0.000
70	A	623	GLU	-1	-0.929	-0.947	19.614	0.052	0.052	0.000	0.000	0.000	0.000
71	A	624	VAL	0	-0.054	-0.003	22.415	0.003	0.003	0.000	0.000	0.000	0.000
72	A	625	THR	0	-0.007	-0.021	24.472	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	626	THR	0	0.004	-0.016	28.169	0.000	0.000	0.000	0.000	0.000	0.000
74	A	627	GLU	-1	-0.841	-0.903	31.140	0.045	0.045	0.000	0.000	0.000	0.000
75	A	628	GLN	0	0.018	0.002	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	629	ARG	1	0.868	0.907	27.232	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	630	ILE	0	0.012	0.008	28.392	0.000	0.000	0.000	0.000	0.000	0.000
78	A	631	VAL	0	-0.018	-0.003	28.773	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	632	LEU	0	0.015	0.009	23.824	0.002	0.002	0.000	0.000	0.000	0.000
80	A	633	THR	0	-0.026	-0.007	27.523	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	634	LYS	1	0.848	0.914	30.197	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	635	ILE	0	-0.006	0.012	27.562	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	636	SER	0	-0.013	-0.032	27.017	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	637	SER	0	-0.008	-0.003	29.031	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	638	PRO	0	-0.025	-0.008	32.080	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	639	HIS	1	0.820	0.895	29.466	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	640	PHE	0	0.079	0.042	29.622	0.000	0.000	0.000	0.000	0.000	0.000
88	A	641	VAL	0	0.014	0.031	30.815	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	642	GLU	-1	-0.861	-0.922	27.642	0.064	0.064	0.000	0.000	0.000	0.000
90	A	643	ILE	0	-0.024	-0.012	25.352	0.000	0.000	0.000	0.000	0.000	0.000
91	A	644	SER	0	-0.001	-0.029	26.651	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	645	LEU	0	-0.010	0.006	29.176	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	646	ASN	0	-0.007	0.024	22.470	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	647	PRO	0	0.031	0.006	22.290	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	648	HIS	0	-0.020	0.003	18.617	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	649	GLY	0	0.084	0.037	21.359	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	650	THR	0	-0.013	-0.020	23.816	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	651	ARG	1	0.853	0.928	18.692	0.006	0.006	0.000	0.000	0.000	0.000
99	A	652	ALA	0	0.000	-0.007	21.128	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	653	LEU	0	0.000	0.001	22.742	0.002	0.002	0.000	0.000	0.000	0.000
101	A	654	GLN	0	-0.029	-0.023	26.106	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	655	LYS	1	0.897	0.950	21.948	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	656	LEU	0	0.035	0.018	25.327	0.001	0.001	0.000	0.000	0.000	0.000
104	A	657	ILE	0	-0.001	-0.013	27.099	0.000	0.000	0.000	0.000	0.000	0.000
105	A	658	GLU	-1	-0.909	-0.949	26.763	0.000	0.000	0.000	0.000	0.000	0.000
106	A	659	CYS	0	-0.082	-0.035	25.992	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	660	ILE	0	-0.082	-0.015	28.733	0.002	0.002	0.000	0.000	0.000	0.000
108	A	661	LYS	1	0.910	0.961	29.092	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	662	THR	0	-0.040	-0.037	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	663	ASP	-1	-0.759	-0.895	37.066	0.018	0.018	0.000	0.000	0.000	0.000
111	A	664	GLU	-1	-0.853	-0.910	38.106	0.036	0.036	0.000	0.000	0.000	0.000
112	A	665	GLU	-1	-0.707	-0.834	31.809	0.035	0.035	0.000	0.000	0.000	0.000
113	A	666	ALA	0	0.019	0.010	35.391	0.000	0.000	0.000	0.000	0.000	0.000
114	A	667	GLN	0	0.002	-0.002	37.329	0.000	0.000	0.000	0.000	0.000	0.000
115	A	668	ILE	0	0.028	0.020	34.737	0.001	0.001	0.000	0.000	0.000	0.000
116	A	669	VAL	0	0.010	0.019	32.886	0.001	0.001	0.000	0.000	0.000	0.000
117	A	670	VAL	0	-0.010	-0.003	35.657	0.000	0.000	0.000	0.000	0.000	0.000
118	A	671	ASP	-1	-0.843	-0.901	38.956	0.025	0.025	0.000	0.000	0.000	0.000
119	A	672	SER	0	-0.056	-0.037	35.191	0.001	0.001	0.000	0.000	0.000	0.000
120	A	673	LEU	0	-0.039	-0.027	33.213	0.001	0.001	0.000	0.000	0.000	0.000
121	A	674	ARG	1	0.858	0.934	37.170	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	675	PRO	0	-0.015	-0.008	39.686	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	676	TYR	0	-0.011	-0.011	37.293	0.000	0.000	0.000	0.000	0.000	0.000
124	A	677	THR	0	0.021	0.006	38.612	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	678	VAL	0	0.042	0.029	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	679	GLN	0	0.005	-0.002	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	680	LEU	0	0.003	-0.002	33.163	0.000	0.000	0.000	0.000	0.000	0.000
128	A	681	SER	0	0.010	-0.012	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	682	LYS	1	0.800	0.882	37.568	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	683	ASP	-1	-0.772	-0.881	31.649	0.017	0.017	0.000	0.000	0.000	0.000
131	A	684	LEU	0	-0.042	-0.013	29.601	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	685	ASN	0	-0.035	-0.037	27.215	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	686	GLY	0	0.053	0.022	29.505	0.000	0.000	0.000	0.000	0.000	0.000
134	A	687	ASN	0	-0.047	-0.026	31.957	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	688	HIS	0	-0.001	-0.002	29.335	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	689	VAL	0	0.017	0.018	29.058	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	690	ILE	0	0.013	0.001	31.387	0.000	0.000	0.000	0.000	0.000	0.000
138	A	691	GLN	0	-0.003	-0.003	33.467	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	692	LYS	1	0.823	0.921	28.572	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	693	CYS	0	-0.027	-0.017	32.835	0.001	0.001	0.000	0.000	0.000	0.000
141	A	694	LEU	0	0.010	0.007	35.540	0.000	0.000	0.000	0.000	0.000	0.000
142	A	695	GLN	0	-0.034	-0.018	32.231	0.000	0.000	0.000	0.000	0.000	0.000
143	A	696	ARG	1	0.844	0.927	29.244	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	697	LEU	0	-0.036	0.002	35.310	0.001	0.001	0.000	0.000	0.000	0.000
145	A	698	LYS	1	0.891	0.931	38.057	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	699	PRO	0	0.084	0.031	41.678	0.001	0.001	0.000	0.000	0.000	0.000
147	A	700	GLU	-1	-0.897	-0.959	44.143	0.010	0.010	0.000	0.000	0.000	0.000
148	A	701	ASN	0	-0.068	-0.039	39.964	0.001	0.001	0.000	0.000	0.000	0.000
149	A	702	PHE	0	-0.015	-0.002	39.848	0.001	0.001	0.000	0.000	0.000	0.000
150	A	703	GLN	0	0.017	0.015	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	704	PHE	0	0.023	0.006	38.090	0.000	0.000	0.000	0.000	0.000	0.000
152	A	705	ILE	0	-0.036	-0.009	38.472	0.000	0.000	0.000	0.000	0.000	0.000
153	A	706	PHE	0	0.041	0.009	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	707	ASP	-1	-0.837	-0.893	45.961	0.012	0.012	0.000	0.000	0.000	0.000
155	A	708	ALA	0	-0.020	-0.019	43.847	0.000	0.000	0.000	0.000	0.000	0.000
156	A	709	ILE	0	-0.022	-0.019	42.314	0.000	0.000	0.000	0.000	0.000	0.000
157	A	710	SER	0	-0.048	-0.040	46.255	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	711	ASP	-1	-0.882	-0.930	49.062	0.011	0.011	0.000	0.000	0.000	0.000
159	A	712	SER	0	-0.093	-0.036	46.375	0.001	0.001	0.000	0.000	0.000	0.000
160	A	713	CYS	0	0.036	0.028	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	714	ILE	0	0.019	0.011	48.037	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	715	ASP	-1	-0.790	-0.874	46.168	0.010	0.010	0.000	0.000	0.000	0.000
163	A	716	ILE	0	-0.025	-0.009	42.094	0.000	0.000	0.000	0.000	0.000	0.000
164	A	717	ALA	0	0.026	0.006	43.496	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	718	THR	0	-0.075	-0.049	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	719	HIS	0	-0.003	0.024	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	720	ARG	1	0.934	0.964	36.341	0.001	0.001	0.000	0.000	0.000	0.000
168	A	721	HIS	0	0.008	-0.005	34.286	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	722	GLY	0	0.066	0.029	37.566	0.000	0.000	0.000	0.000	0.000	0.000
170	A	723	CYS	0	-0.017	0.003	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	724	CYS	0	-0.020	-0.017	36.626	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	725	VAL	0	-0.015	-0.006	36.827	0.000	0.000	0.000	0.000	0.000	0.000
173	A	726	LEU	0	0.047	0.022	39.076	0.000	0.000	0.000	0.000	0.000	0.000
174	A	727	GLN	0	-0.050	-0.023	40.593	0.000	0.000	0.000	0.000	0.000	0.000
175	A	728	ARG	1	0.853	0.937	34.653	0.003	0.003	0.000	0.000	0.000	0.000
176	A	729	CYS	0	-0.038	-0.018	39.789	0.001	0.001	0.000	0.000	0.000	0.000
177	A	730	LEU	0	0.015	-0.002	42.781	0.000	0.000	0.000	0.000	0.000	0.000
178	A	731	ASP	-1	-0.834	-0.889	39.692	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	732	HIS	0	-0.037	-0.033	37.905	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	733	GLY	0	0.023	0.022	42.346	0.001	0.001	0.000	0.000	0.000	0.000
181	A	734	THR	0	0.014	-0.001	45.341	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	735	THR	0	-0.025	-0.015	48.301	0.000	0.000	0.000	0.000	0.000	0.000
183	A	736	GLU	-1	-0.848	-0.913	51.445	0.006	0.006	0.000	0.000	0.000	0.000
184	A	737	GLN	0	-0.003	-0.005	45.838	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	738	CYS	0	-0.052	-0.025	47.746	0.000	0.000	0.000	0.000	0.000	0.000
186	A	739	ASP	-1	-0.840	-0.917	49.723	0.002	0.002	0.000	0.000	0.000	0.000
187	A	740	ASN	0	-0.029	-0.023	52.475	0.000	0.000	0.000	0.000	0.000	0.000
188	A	741	LEU	0	-0.036	-0.009	46.484	0.000	0.000	0.000	0.000	0.000	0.000
189	A	742	CYS	0	-0.049	-0.042	50.825	0.000	0.000	0.000	0.000	0.000	0.000
190	A	743	ASP	-1	-0.821	-0.879	52.538	0.003	0.003	0.000	0.000	0.000	0.000
191	A	744	LYS	1	0.839	0.912	52.278	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	745	LEU	0	-0.010	-0.018	48.340	0.000	0.000	0.000	0.000	0.000	0.000
193	A	746	LEU	0	-0.025	-0.003	52.652	0.000	0.000	0.000	0.000	0.000	0.000
194	A	747	ALA	0	-0.031	-0.007	55.979	0.000	0.000	0.000	0.000	0.000	0.000
195	A	748	LEU	0	-0.059	-0.035	52.420	0.000	0.000	0.000	0.000	0.000	0.000
196	A	749	VAL	0	0.039	0.016	54.408	0.000	0.000	0.000	0.000	0.000	0.000
197	A	750	ASP	-1	-0.831	-0.887	55.190	0.001	0.001	0.000	0.000	0.000	0.000
198	A	751	LYS	1	0.925	0.944	53.462	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	752	LEU	0	-0.003	0.006	49.067	0.000	0.000	0.000	0.000	0.000	0.000
200	A	753	THR	0	0.004	-0.004	50.619	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	754	LEU	0	-0.039	-0.021	52.139	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	755	ASP	-1	-0.787	-0.885	47.110	0.002	0.002	0.000	0.000	0.000	0.000
203	A	756	PRO	0	-0.022	-0.008	44.993	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	757	PHE	0	-0.015	-0.035	40.513	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	758	GLY	0	0.051	0.018	44.583	0.000	0.000	0.000	0.000	0.000	0.000
206	A	759	ASN	0	-0.027	-0.012	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	760	TYR	0	-0.025	-0.015	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	761	VAL	0	0.047	0.028	44.602	0.000	0.000	0.000	0.000	0.000	0.000
209	A	762	VAL	0	-0.007	-0.002	46.585	0.000	0.000	0.000	0.000	0.000	0.000
210	A	763	GLN	0	-0.041	-0.024	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	764	TYR	0	-0.080	-0.066	41.369	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	765	ILE	0	0.048	0.025	46.703	0.000	0.000	0.000	0.000	0.000	0.000
213	A	766	ILE	0	0.010	0.013	49.600	0.000	0.000	0.000	0.000	0.000	0.000
214	A	767	THR	0	-0.056	-0.040	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	768	LYS	1	0.851	0.947	42.652	0.005	0.005	0.000	0.000	0.000	0.000
216	A	769	GLU	-1	-0.746	-0.835	48.028	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	770	ALA	0	-0.005	-0.018	50.516	0.000	0.000	0.000	0.000	0.000	0.000
218	A	771	GLU	-1	-0.878	-0.921	45.139	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	772	LYS	1	0.915	0.958	47.988	0.001	0.001	0.000	0.000	0.000	0.000
220	A	773	ASN	0	-0.074	-0.023	51.393	0.000	0.000	0.000	0.000	0.000	0.000
221	A	774	LYS	1	0.942	0.973	54.280	0.001	0.001	0.000	0.000	0.000	0.000
222	A	775	TYR	0	-0.010	-0.007	54.518	0.000	0.000	0.000	0.000	0.000	0.000
223	A	776	ASP	-1	-0.831	-0.901	56.455	0.001	0.001	0.000	0.000	0.000	0.000
224	A	777	TYR	0	0.013	-0.048	54.321	0.000	0.000	0.000	0.000	0.000	0.000
225	A	778	THR	0	-0.058	-0.059	54.765	0.000	0.000	0.000	0.000	0.000	0.000
226	A	779	HIS	0	-0.009	-0.009	56.342	0.000	0.000	0.000	0.000	0.000	0.000
227	A	780	LYS	1	0.846	0.916	58.707	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	781	ILE	0	0.019	0.010	53.676	0.000	0.000	0.000	0.000	0.000	0.000
229	A	782	VAL	0	-0.006	-0.008	58.029	0.000	0.000	0.000	0.000	0.000	0.000
230	A	783	HIS	0	-0.051	-0.026	60.001	0.000	0.000	0.000	0.000	0.000	0.000
231	A	784	LEU	0	-0.002	0.001	59.619	0.000	0.000	0.000	0.000	0.000	0.000
232	A	785	LEU	0	-0.001	-0.001	55.959	0.000	0.000	0.000	0.000	0.000	0.000
233	A	786	LYS	1	0.870	0.933	60.576	0.002	0.002	0.000	0.000	0.000	0.000
234	A	787	PRO	0	-0.001	-0.001	62.960	0.000	0.000	0.000	0.000	0.000	0.000
235	A	788	ARG	1	0.821	0.887	58.703	0.000	0.000	0.000	0.000	0.000	0.000
236	A	789	ALA	0	0.018	0.017	61.149	0.000	0.000	0.000	0.000	0.000	0.000
237	A	790	ILE	0	-0.008	0.012	60.790	0.000	0.000	0.000	0.000	0.000	0.000
238	A	791	GLU	-1	-0.841	-0.907	60.478	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	792	LEU	0	0.004	-0.011	56.828	0.000	0.000	0.000	0.000	0.000	0.000
240	A	793	SER	0	-0.021	-0.039	56.601	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	794	ILE	0	-0.040	-0.015	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	795	HIS	0	0.011	0.037	52.687	0.000	0.000	0.000	0.000	0.000	0.000
243	A	796	LYS	1	0.914	0.959	50.098	0.003	0.003	0.000	0.000	0.000	0.000
244	A	797	PHE	0	-0.019	-0.007	46.304	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	798	GLY	0	0.082	0.033	50.681	0.000	0.000	0.000	0.000	0.000	0.000
246	A	799	SER	0	-0.032	-0.022	52.915	0.000	0.000	0.000	0.000	0.000	0.000
247	A	800	ASN	0	-0.030	-0.023	47.398	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	801	VAL	0	0.023	0.011	50.758	0.000	0.000	0.000	0.000	0.000	0.000
249	A	802	ILE	0	-0.009	0.001	52.670	0.000	0.000	0.000	0.000	0.000	0.000
250	A	803	GLU	-1	-0.761	-0.855	51.435	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	804	LYS	1	0.890	0.959	48.161	0.007	0.007	0.000	0.000	0.000	0.000
252	A	805	ILE	0	0.005	-0.001	52.123	0.000	0.000	0.000	0.000	0.000	0.000
253	A	806	LEU	0	-0.035	-0.016	55.616	0.000	0.000	0.000	0.000	0.000	0.000
254	A	807	LYS	1	0.849	0.921	50.509	0.010	0.010	0.000	0.000	0.000	0.000
255	A	808	THR	0	-0.050	-0.024	53.443	0.000	0.000	0.000	0.000	0.000	0.000
256	A	809	ALA	0	0.080	0.039	55.000	0.001	0.001	0.000	0.000	0.000	0.000
257	A	810	ILE	0	-0.028	-0.010	57.682	0.000	0.000	0.000	0.000	0.000	0.000
258	A	811	VAL	0	-0.044	-0.031	57.443	0.001	0.001	0.000	0.000	0.000	0.000
259	A	812	SER	0	-0.023	0.000	57.897	0.000	0.000	0.000	0.000	0.000	0.000
260	A	813	GLU	-1	-0.797	-0.902	60.064	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	814	PRO	0	0.011	0.003	62.973	0.000	0.000	0.000	0.000	0.000	0.000
262	A	815	MET	0	0.027	0.029	59.030	0.000	0.000	0.000	0.000	0.000	0.000
263	A	816	ILE	0	0.012	0.001	60.898	0.000	0.000	0.000	0.000	0.000	0.000
264	A	817	LEU	0	-0.009	-0.006	63.841	0.000	0.000	0.000	0.000	0.000	0.000
265	A	818	GLU	-1	-0.847	-0.885	64.936	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	819	ILE	0	-0.005	-0.019	61.007	0.000	0.000	0.000	0.000	0.000	0.000
267	A	820	LEU	0	-0.021	-0.016	65.665	0.000	0.000	0.000	0.000	0.000	0.000
268	A	821	ASN	0	-0.044	-0.016	68.694	0.000	0.000	0.000	0.000	0.000	0.000
269	A	822	ASN	0	-0.039	-0.032	68.963	0.000	0.000	0.000	0.000	0.000	0.000
270	A	823	GLY	0	0.006	0.016	67.699	0.000	0.000	0.000	0.000	0.000	0.000
271	A	824	GLY	0	0.022	0.028	68.597	0.000	0.000	0.000	0.000	0.000	0.000
272	A	825	GLU	-1	-0.897	-0.966	69.415	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	826	THR	0	0.027	0.018	69.646	0.000	0.000	0.000	0.000	0.000	0.000
274	A	827	GLY	0	0.038	0.023	66.809	0.000	0.000	0.000	0.000	0.000	0.000
275	A	828	ILE	0	0.016	0.001	65.225	0.000	0.000	0.000	0.000	0.000	0.000
276	A	829	GLN	0	-0.005	0.003	64.906	0.000	0.000	0.000	0.000	0.000	0.000
277	A	830	SER	0	-0.019	-0.026	64.156	0.000	0.000	0.000	0.000	0.000	0.000
278	A	831	LEU	0	-0.026	-0.011	60.368	0.000	0.000	0.000	0.000	0.000	0.000
279	A	832	LEU	0	-0.050	-0.016	60.444	0.000	0.000	0.000	0.000	0.000	0.000
280	A	833	ASN	0	-0.094	-0.070	61.145	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	834	ASP	-1	-0.730	-0.847	57.465	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	835	SER	0	-0.084	-0.048	53.756	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	836	TYR	0	-0.033	-0.031	50.743	0.000	0.000	0.000	0.000	0.000	0.000
284	A	837	GLY	0	0.083	0.025	54.674	0.000	0.000	0.000	0.000	0.000	0.000
285	A	838	ASN	0	-0.049	0.002	56.489	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	839	TYR	0	0.023	-0.003	51.068	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	840	VAL	0	0.058	0.045	54.859	0.000	0.000	0.000	0.000	0.000	0.000
288	A	841	LEU	0	-0.022	-0.005	56.545	0.000	0.000	0.000	0.000	0.000	0.000
289	A	842	GLN	0	-0.065	-0.056	53.914	0.000	0.000	0.000	0.000	0.000	0.000
290	A	843	THR	0	-0.023	-0.042	53.911	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	844	ALA	0	0.006	0.010	56.497	0.000	0.000	0.000	0.000	0.000	0.000
292	A	845	LEU	0	-0.004	0.007	60.053	0.000	0.000	0.000	0.000	0.000	0.000
293	A	846	ASP	-1	-0.839	-0.899	55.609	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	847	ILE	0	0.006	-0.004	55.143	0.000	0.000	0.000	0.000	0.000	0.000
295	A	848	SER	0	-0.010	-0.028	58.954	0.000	0.000	0.000	0.000	0.000	0.000
296	A	849	HIS	0	-0.046	-0.014	61.101	0.000	0.000	0.000	0.000	0.000	0.000
297	A	850	LYS	1	0.803	0.892	54.543	0.012	0.012	0.000	0.000	0.000	0.000
298	A	851	GLN	0	-0.071	-0.044	58.890	0.000	0.000	0.000	0.000	0.000	0.000
299	A	852	ASN	0	-0.020	-0.034	62.687	0.000	0.000	0.000	0.000	0.000	0.000
300	A	853	ASP	-1	-0.822	-0.907	66.156	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	854	TYR	0	-0.031	-0.018	68.309	0.000	0.000	0.000	0.000	0.000	0.000
302	A	855	LEU	0	-0.010	-0.009	65.962	0.000	0.000	0.000	0.000	0.000	0.000
303	A	856	TYR	0	0.012	-0.003	63.551	0.000	0.000	0.000	0.000	0.000	0.000
304	A	857	LYS	1	0.918	0.972	66.718	0.008	0.008	0.000	0.000	0.000	0.000
305	A	858	ARG	1	0.919	0.970	70.053	0.004	0.004	0.000	0.000	0.000	0.000
306	A	859	LEU	0	-0.013	-0.016	63.859	0.000	0.000	0.000	0.000	0.000	0.000
307	A	860	SER	0	-0.049	-0.052	67.324	0.000	0.000	0.000	0.000	0.000	0.000
308	A	861	GLU	-1	-0.970	-0.983	68.338	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	862	ILE	0	-0.002	0.005	69.663	0.000	0.000	0.000	0.000	0.000	0.000
310	A	863	VAL	0	0.013	-0.003	64.754	0.000	0.000	0.000	0.000	0.000	0.000
311	A	864	ALA	0	-0.017	-0.015	67.960	0.000	0.000	0.000	0.000	0.000	0.000
312	A	865	PRO	0	-0.014	-0.001	69.500	0.000	0.000	0.000	0.000	0.000	0.000
313	A	866	LEU	0	0.011	0.012	67.986	0.000	0.000	0.000	0.000	0.000	0.000
314	A	867	LEU	0	-0.036	0.001	63.696	0.000	0.000	0.000	0.000	0.000	0.000
315	A	868	VAL	0	0.012	-0.008	67.677	0.000	0.000	0.000	0.000	0.000	0.000
316	A	869	GLY	0	0.014	0.009	69.149	0.000	0.000	0.000	0.000	0.000	0.000
317	A	870	PRO	0	0.033	0.001	65.932	0.000	0.000	0.000	0.000	0.000	0.000
318	A	871	ILE	0	0.088	0.061	62.739	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	872	ARG	1	0.917	0.977	62.663	0.008	0.008	0.000	0.000	0.000	0.000
320	A	873	ASN	0	-0.024	-0.021	62.262	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	874	THR	0	-0.041	-0.005	59.180	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	875	PRO	0	0.028	-0.003	54.406	0.000	0.000	0.000	0.000	0.000	0.000
323	A	876	HIS	0	0.063	0.028	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	877	GLY	0	0.057	0.011	57.456	0.000	0.000	0.000	0.000	0.000	0.000
325	A	878	LYS	1	0.827	0.898	58.124	0.012	0.012	0.000	0.000	0.000	0.000
326	A	879	ARG	1	0.876	0.959	52.481	0.011	0.011	0.000	0.000	0.000	0.000
327	A	880	ILE	0	0.027	0.012	57.533	0.000	0.000	0.000	0.000	0.000	0.000
328	A	881	ILE	0	-0.017	-0.002	60.523	0.000	0.000	0.000	0.000	0.000	0.000
329	A	882	GLY	0	-0.022	-0.001	58.932	0.000	0.000	0.000	0.000	0.000	0.000
330	A	883	MET	0	-0.020	0.004	57.274	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	884	LEU	0	-0.005	0.013	60.774	0.000	0.000	0.000	0.000	0.000	0.000
332	A	885	HIS	0	0.002	0.016	64.331	0.000	0.000	0.000	0.000	0.000	0.000
333	A	886	LEU	0	-0.075	-0.021	59.537	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:554:SER)