FMO DATABASE

FMODB ID: 1NRLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4804216.435111
FMO2-HF: Nuclear repulsion	4671551.83706
FMO2-HF: Total energy	-132664.598052
FMO2-MP2: Total energy	-133050.700166

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.
-14.999	-11.216	9.342	-6.286	-6.839	-0.029

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 : 0.020 / q_NPA : -0.020

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	0.039	0.018	3.013	-3.413	-0.295	0.038	-1.494	-1.662	0.001
4	A	557	ALA	0	-0.020	0.001	3.068	-0.671	0.210	0.098	-0.359	-0.621	0.002
5	A	558	ASP	-1	-0.898	-0.958	4.972	-0.846	-0.722	-0.001	-0.008	-0.115	0.000
6	A	559	ALA	0	-0.045	0.003	7.610	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	560	VAL	0	0.011	-0.006	9.274	0.025	0.025	0.000	0.000	0.000	0.000
8	A	561	LEU	0	-0.002	-0.010	12.286	0.037	0.037	0.000	0.000	0.000	0.000
9	A	562	ASP	-1	-0.860	-0.946	14.030	0.163	0.163	0.000	0.000	0.000	0.000
10	A	563	GLN	0	-0.056	-0.019	11.712	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	564	TYR	0	-0.031	-0.028	9.159	0.100	0.100	0.000	0.000	0.000	0.000
12	A	565	ILE	0	-0.001	0.008	15.269	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	566	GLY	0	-0.002	0.003	18.751	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	567	SER	0	-0.060	-0.039	15.563	0.012	0.012	0.000	0.000	0.000	0.000
15	A	568	ILE	0	-0.009	0.018	14.529	0.053	0.053	0.000	0.000	0.000	0.000
16	A	569	HIS	0	0.036	0.016	14.191	0.044	0.044	0.000	0.000	0.000	0.000
17	A	570	SER	0	-0.041	-0.030	14.044	0.028	0.028	0.000	0.000	0.000	0.000
18	A	571	LEU	0	-0.030	-0.017	9.195	0.082	0.082	0.000	0.000	0.000	0.000
19	A	572	CYS	0	-0.054	-0.028	10.188	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	573	LYS	1	0.895	0.961	11.650	-0.503	-0.503	0.000	0.000	0.000	0.000
21	A	574	ASP	-1	-0.879	-0.933	6.933	0.700	0.700	0.000	0.000	0.000	0.000
22	A	575	GLN	0	0.008	0.020	6.760	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	576	HIS	0	0.002	-0.001	1.953	-11.506	-11.914	9.208	-4.406	-4.393	-0.032
24	A	577	GLY	0	0.064	0.043	4.318	0.543	0.611	-0.001	-0.019	-0.048	0.000
25	A	578	CYS	0	0.004	0.008	7.343	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	579	ARG	1	0.905	0.937	6.020	0.764	0.764	0.000	0.000	0.000	0.000
27	A	580	PHE	0	-0.042	-0.009	6.050	0.128	0.128	0.000	0.000	0.000	0.000
28	A	581	LEU	0	0.039	0.010	7.629	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	582	GLN	0	-0.023	-0.022	10.867	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	583	LYS	1	0.869	0.959	6.960	-0.625	-0.625	0.000	0.000	0.000	0.000
31	A	584	GLN	0	-0.005	-0.019	10.837	0.028	0.028	0.000	0.000	0.000	0.000
32	A	585	LEU	0	-0.018	-0.015	13.130	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	586	ASP	-1	-0.868	-0.931	14.505	0.018	0.018	0.000	0.000	0.000	0.000
34	A	587	ILE	0	-0.055	-0.017	12.745	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	588	LEU	0	-0.077	-0.016	16.049	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	589	GLY	0	0.043	0.038	18.635	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	590	SER	0	-0.017	-0.042	19.629	0.007	0.007	0.000	0.000	0.000	0.000
38	A	591	LYS	1	0.988	0.984	20.245	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	592	ALA	0	0.002	0.016	16.141	0.011	0.011	0.000	0.000	0.000	0.000
40	A	593	ALA	0	0.040	0.012	17.993	0.005	0.005	0.000	0.000	0.000	0.000
41	A	594	ASP	-1	-0.815	-0.892	20.397	0.069	0.069	0.000	0.000	0.000	0.000
42	A	595	ALA	0	-0.003	0.000	18.864	0.000	0.000	0.000	0.000	0.000	0.000
43	A	596	ILE	0	0.012	-0.007	14.815	0.008	0.008	0.000	0.000	0.000	0.000
44	A	597	PHE	0	0.013	0.024	18.821	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	598	GLU	-1	-0.843	-0.921	22.330	0.076	0.076	0.000	0.000	0.000	0.000
46	A	599	GLU	-1	-0.775	-0.879	19.023	0.195	0.195	0.000	0.000	0.000	0.000
47	A	600	THR	0	-0.069	-0.073	17.376	0.005	0.005	0.000	0.000	0.000	0.000
48	A	601	LYS	1	0.800	0.910	20.658	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	602	ASP	-1	-0.897	-0.957	24.249	0.072	0.072	0.000	0.000	0.000	0.000
50	A	603	TYR	0	-0.023	-0.005	20.833	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	604	THR	0	-0.008	-0.004	21.524	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	605	VAL	0	0.016	0.002	22.187	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	606	GLU	-1	-0.877	-0.917	19.628	0.099	0.099	0.000	0.000	0.000	0.000
54	A	607	LEU	0	0.004	-0.005	15.959	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	608	MET	0	-0.053	-0.036	18.264	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	609	THR	0	-0.041	-0.038	20.913	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	610	ASP	-1	-0.717	-0.831	14.568	0.012	0.012	0.000	0.000	0.000	0.000
58	A	611	SER	0	-0.074	-0.040	14.497	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	612	PHE	0	-0.043	-0.053	10.804	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	613	GLY	0	0.112	0.040	12.916	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	614	ASN	0	-0.027	-0.011	14.770	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	615	TYR	0	-0.040	-0.022	13.499	0.004	0.004	0.000	0.000	0.000	0.000
63	A	616	LEU	0	-0.006	0.008	12.886	0.003	0.003	0.000	0.000	0.000	0.000
64	A	617	ILE	0	0.024	0.007	14.873	0.011	0.011	0.000	0.000	0.000	0.000
65	A	618	GLN	0	-0.056	-0.036	18.064	0.000	0.000	0.000	0.000	0.000	0.000
66	A	619	LYS	1	0.803	0.903	15.288	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	620	LEU	0	0.005	0.000	18.127	0.007	0.007	0.000	0.000	0.000	0.000
68	A	621	LEU	0	-0.033	-0.030	19.716	0.002	0.002	0.000	0.000	0.000	0.000
69	A	622	GLU	-1	-0.864	-0.915	20.218	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	623	GLU	-1	-0.919	-0.950	19.275	0.042	0.042	0.000	0.000	0.000	0.000
71	A	624	VAL	0	-0.035	-0.002	22.181	0.005	0.005	0.000	0.000	0.000	0.000
72	A	625	THR	0	0.001	-0.022	24.110	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	626	THR	0	0.006	-0.007	27.849	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	627	GLU	-1	-0.832	-0.898	30.756	0.032	0.032	0.000	0.000	0.000	0.000
75	A	628	GLN	0	0.011	0.001	25.865	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	629	ARG	1	0.866	0.917	26.737	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	630	ILE	0	0.003	0.016	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	631	VAL	0	-0.010	-0.001	28.662	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	632	LEU	0	0.011	0.006	23.581	0.000	0.000	0.000	0.000	0.000	0.000
80	A	633	THR	0	-0.027	-0.008	27.188	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	634	LYS	1	0.803	0.886	29.772	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	635	ILE	0	0.007	0.016	27.562	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	636	SER	0	-0.008	-0.032	26.685	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	637	SER	0	-0.013	-0.016	28.717	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	638	PRO	0	-0.039	-0.020	31.797	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	639	HIS	1	0.830	0.894	29.096	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	640	PHE	0	0.062	0.034	29.550	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	641	VAL	0	0.004	0.027	30.834	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	642	GLU	-1	-0.843	-0.905	27.685	0.030	0.030	0.000	0.000	0.000	0.000
90	A	643	ILE	0	-0.010	-0.004	25.166	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	644	SER	0	-0.011	-0.027	26.543	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	645	LEU	0	-0.009	-0.006	28.705	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	646	ASN	0	0.000	0.025	22.188	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	647	PRO	0	0.005	-0.010	22.331	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	648	HIS	0	-0.022	0.000	18.046	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	649	GLY	0	0.065	0.035	21.065	0.000	0.000	0.000	0.000	0.000	0.000
97	A	650	THR	0	-0.009	-0.017	23.589	0.001	0.001	0.000	0.000	0.000	0.000
98	A	651	ARG	1	0.833	0.923	18.343	0.061	0.061	0.000	0.000	0.000	0.000
99	A	652	ALA	0	0.018	0.007	20.884	0.001	0.001	0.000	0.000	0.000	0.000
100	A	653	LEU	0	0.012	0.008	22.485	0.004	0.004	0.000	0.000	0.000	0.000
101	A	654	GLN	0	-0.034	-0.032	25.871	0.000	0.000	0.000	0.000	0.000	0.000
102	A	655	LYS	1	0.883	0.934	21.562	0.016	0.016	0.000	0.000	0.000	0.000
103	A	656	LEU	0	0.019	0.016	24.951	0.003	0.003	0.000	0.000	0.000	0.000
104	A	657	ILE	0	0.004	-0.013	26.791	0.002	0.002	0.000	0.000	0.000	0.000
105	A	658	GLU	-1	-0.918	-0.940	26.388	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	659	CYS	0	-0.069	-0.033	25.558	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	660	ILE	0	-0.078	-0.023	28.242	0.003	0.003	0.000	0.000	0.000	0.000
108	A	661	LYS	1	0.890	0.936	28.128	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	662	THR	0	-0.047	-0.029	33.855	0.000	0.000	0.000	0.000	0.000	0.000
110	A	663	ASP	-1	-0.750	-0.883	36.809	0.007	0.007	0.000	0.000	0.000	0.000
111	A	664	GLU	-1	-0.812	-0.878	37.007	0.023	0.023	0.000	0.000	0.000	0.000
112	A	665	GLU	-1	-0.687	-0.825	31.538	0.019	0.019	0.000	0.000	0.000	0.000
113	A	666	ALA	0	0.007	0.009	35.233	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	667	GLN	0	0.006	-0.001	37.153	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	668	ILE	0	0.024	0.018	34.541	0.000	0.000	0.000	0.000	0.000	0.000
116	A	669	VAL	0	0.005	0.011	32.443	0.000	0.000	0.000	0.000	0.000	0.000
117	A	670	VAL	0	-0.001	-0.005	35.183	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	671	ASP	-1	-0.853	-0.908	38.424	0.012	0.012	0.000	0.000	0.000	0.000
119	A	672	SER	0	-0.061	-0.043	34.599	0.001	0.001	0.000	0.000	0.000	0.000
120	A	673	LEU	0	-0.032	-0.019	32.943	0.000	0.000	0.000	0.000	0.000	0.000
121	A	674	ARG	1	0.857	0.924	36.931	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	675	PRO	0	-0.015	-0.008	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	676	TYR	0	0.011	0.004	37.028	0.000	0.000	0.000	0.000	0.000	0.000
124	A	677	THR	0	0.006	0.006	38.368	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	678	VAL	0	0.041	0.028	39.073	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	679	GLN	0	-0.005	-0.002	36.418	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	680	LEU	0	0.008	-0.001	32.876	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	681	SER	0	-0.008	-0.027	35.067	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	682	LYS	1	0.812	0.898	37.496	0.000	0.000	0.000	0.000	0.000	0.000
130	A	683	ASP	-1	-0.774	-0.882	31.146	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	684	LEU	0	-0.048	-0.021	28.941	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	685	ASN	0	-0.032	-0.029	26.896	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	686	GLY	0	0.075	0.025	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	687	ASN	0	-0.031	-0.008	31.518	0.000	0.000	0.000	0.000	0.000	0.000
135	A	688	HIS	0	-0.006	0.003	29.003	0.000	0.000	0.000	0.000	0.000	0.000
136	A	689	VAL	0	0.027	0.020	28.860	0.000	0.000	0.000	0.000	0.000	0.000
137	A	690	ILE	0	0.007	0.011	31.223	0.001	0.001	0.000	0.000	0.000	0.000
138	A	691	GLN	0	-0.012	-0.025	33.104	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	692	LYS	1	0.818	0.906	28.068	0.020	0.020	0.000	0.000	0.000	0.000
140	A	693	CYS	0	-0.034	-0.021	32.454	0.002	0.002	0.000	0.000	0.000	0.000
141	A	694	LEU	0	0.016	0.005	35.064	0.001	0.001	0.000	0.000	0.000	0.000
142	A	695	GLN	0	-0.026	-0.005	31.744	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	696	ARG	1	0.836	0.927	28.816	0.009	0.009	0.000	0.000	0.000	0.000
144	A	697	LEU	0	-0.038	-0.002	35.012	0.002	0.002	0.000	0.000	0.000	0.000
145	A	698	LYS	1	0.862	0.910	37.743	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	699	PRO	0	0.065	0.020	41.379	0.000	0.000	0.000	0.000	0.000	0.000
147	A	700	GLU	-1	-0.882	-0.944	43.777	0.001	0.001	0.000	0.000	0.000	0.000
148	A	701	ASN	0	-0.035	-0.022	39.967	0.001	0.001	0.000	0.000	0.000	0.000
149	A	702	PHE	0	-0.008	0.001	39.468	0.001	0.001	0.000	0.000	0.000	0.000
150	A	703	GLN	0	0.005	0.014	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	704	PHE	0	0.028	0.001	37.787	0.000	0.000	0.000	0.000	0.000	0.000
152	A	705	ILE	0	-0.036	-0.009	38.214	0.000	0.000	0.000	0.000	0.000	0.000
153	A	706	PHE	0	0.052	0.013	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	707	ASP	-1	-0.841	-0.887	45.684	0.002	0.002	0.000	0.000	0.000	0.000
155	A	708	ALA	0	-0.028	-0.024	43.318	0.000	0.000	0.000	0.000	0.000	0.000
156	A	709	ILE	0	-0.014	-0.020	41.790	0.000	0.000	0.000	0.000	0.000	0.000
157	A	710	SER	0	-0.021	-0.026	45.698	0.000	0.000	0.000	0.000	0.000	0.000
158	A	711	ASP	-1	-0.895	-0.940	48.798	0.001	0.001	0.000	0.000	0.000	0.000
159	A	712	SER	0	-0.064	-0.033	45.983	0.001	0.001	0.000	0.000	0.000	0.000
160	A	713	CYS	0	0.019	0.030	46.849	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	714	ILE	0	0.011	-0.003	47.833	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	715	ASP	-1	-0.800	-0.877	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	716	ILE	0	-0.021	0.003	41.503	0.000	0.000	0.000	0.000	0.000	0.000
164	A	717	ALA	0	0.029	0.015	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	718	THR	0	-0.082	-0.055	44.782	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	719	HIS	0	0.004	0.014	37.495	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	720	ARG	1	0.944	0.980	35.989	0.017	0.017	0.000	0.000	0.000	0.000
168	A	721	HIS	0	-0.003	-0.007	33.901	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	722	GLY	0	0.081	0.031	36.963	0.000	0.000	0.000	0.000	0.000	0.000
170	A	723	CYS	0	-0.059	-0.021	39.917	0.000	0.000	0.000	0.000	0.000	0.000
171	A	724	CYS	0	0.002	-0.001	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	725	VAL	0	0.012	0.011	36.581	0.000	0.000	0.000	0.000	0.000	0.000
173	A	726	LEU	0	0.043	0.022	38.774	0.001	0.001	0.000	0.000	0.000	0.000
174	A	727	GLN	0	-0.045	-0.024	40.425	0.001	0.001	0.000	0.000	0.000	0.000
175	A	728	ARG	1	0.821	0.911	34.807	0.017	0.017	0.000	0.000	0.000	0.000
176	A	729	CYS	0	-0.039	-0.020	39.439	0.001	0.001	0.000	0.000	0.000	0.000
177	A	730	LEU	0	0.005	-0.008	42.336	0.001	0.001	0.000	0.000	0.000	0.000
178	A	731	ASP	-1	-0.813	-0.880	39.190	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	732	HIS	0	-0.062	-0.047	37.470	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	733	GLY	0	0.036	0.035	42.012	0.001	0.001	0.000	0.000	0.000	0.000
181	A	734	THR	0	0.021	0.004	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	735	THR	0	-0.042	-0.028	47.986	0.000	0.000	0.000	0.000	0.000	0.000
183	A	736	GLU	-1	-0.848	-0.913	51.048	0.000	0.000	0.000	0.000	0.000	0.000
184	A	737	GLN	0	-0.017	-0.012	45.547	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	738	CYS	0	-0.047	-0.017	47.415	0.000	0.000	0.000	0.000	0.000	0.000
186	A	739	ASP	-1	-0.833	-0.918	49.394	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	740	ASN	0	-0.023	-0.019	52.146	0.000	0.000	0.000	0.000	0.000	0.000
188	A	741	LEU	0	-0.022	-0.003	46.040	0.000	0.000	0.000	0.000	0.000	0.000
189	A	742	CYS	0	-0.059	-0.044	50.416	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	743	ASP	-1	-0.808	-0.884	52.229	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	744	LYS	1	0.820	0.902	51.962	0.000	0.000	0.000	0.000	0.000	0.000
192	A	745	LEU	0	-0.017	-0.018	47.986	0.000	0.000	0.000	0.000	0.000	0.000
193	A	746	LEU	0	-0.002	-0.001	52.358	0.000	0.000	0.000	0.000	0.000	0.000
194	A	747	ALA	0	-0.027	-0.009	55.777	0.000	0.000	0.000	0.000	0.000	0.000
195	A	748	LEU	0	-0.040	-0.020	51.708	0.000	0.000	0.000	0.000	0.000	0.000
196	A	749	VAL	0	0.036	0.021	54.013	0.000	0.000	0.000	0.000	0.000	0.000
197	A	750	ASP	-1	-0.809	-0.880	54.720	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	751	LYS	1	0.925	0.955	53.242	0.003	0.003	0.000	0.000	0.000	0.000
199	A	752	LEU	0	-0.014	0.001	48.821	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	753	THR	0	0.001	-0.021	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	754	LEU	0	-0.043	-0.014	52.158	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	755	ASP	-1	-0.765	-0.880	46.751	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	756	PRO	0	-0.028	-0.017	44.530	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	757	PHE	0	-0.049	-0.036	40.362	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	758	GLY	0	0.064	0.018	44.198	0.000	0.000	0.000	0.000	0.000	0.000
206	A	759	ASN	0	-0.017	-0.008	45.786	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	760	TYR	0	-0.024	-0.001	43.381	0.000	0.000	0.000	0.000	0.000	0.000
208	A	761	VAL	0	0.038	0.024	44.096	0.000	0.000	0.000	0.000	0.000	0.000
209	A	762	VAL	0	0.001	-0.002	46.096	0.000	0.000	0.000	0.000	0.000	0.000
210	A	763	GLN	0	-0.049	-0.039	46.929	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	764	TYR	0	-0.069	-0.063	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	765	ILE	0	0.036	0.024	46.250	0.000	0.000	0.000	0.000	0.000	0.000
213	A	766	ILE	0	0.023	0.015	49.216	0.000	0.000	0.000	0.000	0.000	0.000
214	A	767	THR	0	-0.077	-0.046	44.892	0.000	0.000	0.000	0.000	0.000	0.000
215	A	768	LYS	1	0.853	0.942	42.261	0.014	0.014	0.000	0.000	0.000	0.000
216	A	769	GLU	-1	-0.760	-0.837	47.837	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	770	ALA	0	0.013	-0.004	49.981	0.000	0.000	0.000	0.000	0.000	0.000
218	A	771	GLU	-1	-0.877	-0.933	44.574	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	772	LYS	1	0.906	0.960	47.387	0.009	0.009	0.000	0.000	0.000	0.000
220	A	773	ASN	0	-0.053	-0.017	50.894	0.001	0.001	0.000	0.000	0.000	0.000
221	A	774	LYS	1	0.943	0.975	53.849	0.006	0.006	0.000	0.000	0.000	0.000
222	A	775	TYR	0	-0.019	-0.010	53.975	0.000	0.000	0.000	0.000	0.000	0.000
223	A	776	ASP	-1	-0.854	-0.919	56.262	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	777	TYR	0	0.011	-0.048	53.974	0.000	0.000	0.000	0.000	0.000	0.000
225	A	778	THR	0	-0.037	-0.049	54.586	0.000	0.000	0.000	0.000	0.000	0.000
226	A	779	HIS	0	-0.016	-0.003	56.184	0.000	0.000	0.000	0.000	0.000	0.000
227	A	780	LYS	1	0.823	0.916	58.123	0.004	0.004	0.000	0.000	0.000	0.000
228	A	781	ILE	0	0.014	0.005	53.279	0.000	0.000	0.000	0.000	0.000	0.000
229	A	782	VAL	0	-0.012	-0.014	57.631	0.000	0.000	0.000	0.000	0.000	0.000
230	A	783	HIS	0	-0.039	-0.022	59.707	0.000	0.000	0.000	0.000	0.000	0.000
231	A	784	LEU	0	-0.004	0.002	59.504	0.000	0.000	0.000	0.000	0.000	0.000
232	A	785	LEU	0	0.006	0.002	55.516	0.000	0.000	0.000	0.000	0.000	0.000
233	A	786	LYS	1	0.849	0.922	60.111	0.006	0.006	0.000	0.000	0.000	0.000
234	A	787	PRO	0	-0.002	-0.008	62.502	0.000	0.000	0.000	0.000	0.000	0.000
235	A	788	ARG	1	0.805	0.884	57.959	0.006	0.006	0.000	0.000	0.000	0.000
236	A	789	ALA	0	0.021	0.017	60.660	0.000	0.000	0.000	0.000	0.000	0.000
237	A	790	ILE	0	-0.002	0.014	60.383	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	791	GLU	-1	-0.835	-0.909	59.613	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	792	LEU	0	0.011	-0.004	56.362	0.000	0.000	0.000	0.000	0.000	0.000
240	A	793	SER	0	-0.032	-0.044	56.242	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	794	ILE	0	-0.009	-0.003	56.506	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	795	HIS	0	0.018	0.040	52.128	0.000	0.000	0.000	0.000	0.000	0.000
243	A	796	LYS	1	0.911	0.951	49.820	0.011	0.011	0.000	0.000	0.000	0.000
244	A	797	PHE	0	-0.035	-0.009	45.927	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	798	GLY	0	0.087	0.033	50.268	0.000	0.000	0.000	0.000	0.000	0.000
246	A	799	SER	0	-0.025	-0.012	52.257	0.000	0.000	0.000	0.000	0.000	0.000
247	A	800	ASN	0	-0.015	-0.012	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	801	VAL	0	0.010	0.010	50.395	0.000	0.000	0.000	0.000	0.000	0.000
249	A	802	ILE	0	-0.001	-0.004	52.402	0.000	0.000	0.000	0.000	0.000	0.000
250	A	803	GLU	-1	-0.776	-0.849	51.313	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	804	LYS	1	0.902	0.959	48.314	0.014	0.014	0.000	0.000	0.000	0.000
252	A	805	ILE	0	-0.003	0.006	51.919	0.000	0.000	0.000	0.000	0.000	0.000
253	A	806	LEU	0	-0.007	-0.010	55.516	0.000	0.000	0.000	0.000	0.000	0.000
254	A	807	LYS	1	0.812	0.919	50.606	0.016	0.016	0.000	0.000	0.000	0.000
255	A	808	THR	0	-0.030	-0.024	52.740	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	809	ALA	0	0.079	0.032	54.743	0.001	0.001	0.000	0.000	0.000	0.000
257	A	810	ILE	0	-0.015	-0.003	57.252	0.000	0.000	0.000	0.000	0.000	0.000
258	A	811	VAL	0	-0.041	-0.025	57.284	0.001	0.001	0.000	0.000	0.000	0.000
259	A	812	SER	0	-0.021	-0.018	57.267	0.000	0.000	0.000	0.000	0.000	0.000
260	A	813	GLU	-1	-0.790	-0.889	59.606	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	814	PRO	0	-0.007	-0.005	62.537	0.000	0.000	0.000	0.000	0.000	0.000
262	A	815	MET	0	0.019	0.028	58.848	0.000	0.000	0.000	0.000	0.000	0.000
263	A	816	ILE	0	0.011	-0.002	60.745	0.000	0.000	0.000	0.000	0.000	0.000
264	A	817	LEU	0	-0.004	-0.007	63.715	0.000	0.000	0.000	0.000	0.000	0.000
265	A	818	GLU	-1	-0.840	-0.882	64.465	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	819	ILE	0	0.003	-0.008	60.837	0.000	0.000	0.000	0.000	0.000	0.000
267	A	820	LEU	0	-0.020	-0.017	65.509	0.000	0.000	0.000	0.000	0.000	0.000
268	A	821	ASN	0	-0.051	-0.015	68.585	0.000	0.000	0.000	0.000	0.000	0.000
269	A	822	ASN	0	-0.033	-0.029	68.640	0.000	0.000	0.000	0.000	0.000	0.000
270	A	823	GLY	0	-0.002	0.009	67.165	0.000	0.000	0.000	0.000	0.000	0.000
271	A	824	GLY	0	0.007	0.017	68.116	0.000	0.000	0.000	0.000	0.000	0.000
272	A	825	GLU	-1	-0.909	-0.968	68.938	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	826	THR	0	0.037	0.017	69.181	0.000	0.000	0.000	0.000	0.000	0.000
274	A	827	GLY	0	0.031	0.027	66.392	0.000	0.000	0.000	0.000	0.000	0.000
275	A	828	ILE	0	0.015	0.005	64.765	0.000	0.000	0.000	0.000	0.000	0.000
276	A	829	GLN	0	-0.002	-0.002	64.508	0.000	0.000	0.000	0.000	0.000	0.000
277	A	830	SER	0	-0.022	-0.023	63.882	0.000	0.000	0.000	0.000	0.000	0.000
278	A	831	LEU	0	-0.029	-0.015	59.954	0.000	0.000	0.000	0.000	0.000	0.000
279	A	832	LEU	0	-0.045	-0.016	59.978	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	833	ASN	0	-0.080	-0.059	60.817	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	834	ASP	-1	-0.718	-0.839	56.914	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	835	SER	0	-0.082	-0.052	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	836	TYR	0	-0.044	-0.031	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	837	GLY	0	0.074	0.020	54.063	0.000	0.000	0.000	0.000	0.000	0.000
285	A	838	ASN	0	-0.046	-0.007	56.332	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	839	TYR	0	-0.005	-0.013	50.514	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	840	VAL	0	0.034	0.034	54.564	0.000	0.000	0.000	0.000	0.000	0.000
288	A	841	LEU	0	-0.002	0.001	56.378	0.000	0.000	0.000	0.000	0.000	0.000
289	A	842	GLN	0	-0.025	-0.027	53.701	0.000	0.000	0.000	0.000	0.000	0.000
290	A	843	THR	0	-0.030	-0.053	53.765	0.000	0.000	0.000	0.000	0.000	0.000
291	A	844	ALA	0	0.029	0.018	56.245	0.000	0.000	0.000	0.000	0.000	0.000
292	A	845	LEU	0	-0.015	0.008	59.858	0.000	0.000	0.000	0.000	0.000	0.000
293	A	846	ASP	-1	-0.857	-0.915	54.990	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	847	ILE	0	0.009	0.001	54.541	0.000	0.000	0.000	0.000	0.000	0.000
295	A	848	SER	0	-0.004	-0.025	58.473	0.000	0.000	0.000	0.000	0.000	0.000
296	A	849	HIS	0	-0.042	-0.017	60.519	0.000	0.000	0.000	0.000	0.000	0.000
297	A	850	LYS	1	0.801	0.885	54.280	0.016	0.016	0.000	0.000	0.000	0.000
298	A	851	GLN	0	-0.080	-0.042	58.897	0.000	0.000	0.000	0.000	0.000	0.000
299	A	852	ASN	0	-0.023	-0.027	62.509	0.000	0.000	0.000	0.000	0.000	0.000
300	A	853	ASP	-1	-0.823	-0.917	65.979	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	854	TYR	0	-0.013	0.006	67.927	0.000	0.000	0.000	0.000	0.000	0.000
302	A	855	LEU	0	-0.010	-0.010	65.698	0.000	0.000	0.000	0.000	0.000	0.000
303	A	856	TYR	0	0.018	-0.003	63.271	0.000	0.000	0.000	0.000	0.000	0.000
304	A	857	LYS	1	0.844	0.932	66.139	0.011	0.011	0.000	0.000	0.000	0.000
305	A	858	ARG	1	0.898	0.954	69.380	0.007	0.007	0.000	0.000	0.000	0.000
306	A	859	LEU	0	-0.018	-0.006	63.389	0.000	0.000	0.000	0.000	0.000	0.000
307	A	860	SER	0	-0.050	-0.051	66.671	0.000	0.000	0.000	0.000	0.000	0.000
308	A	861	GLU	-1	-0.947	-0.977	67.875	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	862	ILE	0	0.003	0.010	69.291	0.000	0.000	0.000	0.000	0.000	0.000
310	A	863	VAL	0	-0.003	-0.013	64.234	0.000	0.000	0.000	0.000	0.000	0.000
311	A	864	ALA	0	-0.020	-0.016	67.466	0.000	0.000	0.000	0.000	0.000	0.000
312	A	865	PRO	0	-0.013	-0.007	69.088	0.000	0.000	0.000	0.000	0.000	0.000
313	A	866	LEU	0	0.025	0.020	67.734	0.000	0.000	0.000	0.000	0.000	0.000
314	A	867	LEU	0	-0.028	0.010	63.043	0.000	0.000	0.000	0.000	0.000	0.000
315	A	868	VAL	0	0.011	-0.004	67.076	0.000	0.000	0.000	0.000	0.000	0.000
316	A	869	GLY	0	0.024	0.007	68.217	0.000	0.000	0.000	0.000	0.000	0.000
317	A	870	PRO	0	0.023	-0.008	65.588	0.000	0.000	0.000	0.000	0.000	0.000
318	A	871	ILE	0	0.074	0.059	62.939	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	872	ARG	1	0.913	0.959	62.592	0.011	0.011	0.000	0.000	0.000	0.000
320	A	873	ASN	0	-0.002	-0.020	61.985	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	874	THR	0	-0.019	0.010	59.111	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	875	PRO	0	0.030	0.000	54.232	0.000	0.000	0.000	0.000	0.000	0.000
323	A	876	HIS	0	0.048	0.026	55.991	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	877	GLY	0	0.069	0.046	57.033	0.000	0.000	0.000	0.000	0.000	0.000
325	A	878	LYS	1	0.815	0.899	57.996	0.015	0.015	0.000	0.000	0.000	0.000
326	A	879	ARG	1	0.849	0.929	51.883	0.016	0.016	0.000	0.000	0.000	0.000
327	A	880	ILE	0	0.019	0.016	57.053	0.000	0.000	0.000	0.000	0.000	0.000
328	A	881	ILE	0	-0.016	-0.012	60.190	0.000	0.000	0.000	0.000	0.000	0.000
329	A	882	GLY	0	-0.040	-0.018	58.575	0.000	0.000	0.000	0.000	0.000	0.000
330	A	883	MET	0	0.003	0.023	56.973	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	884	LEU	0	-0.003	0.018	60.697	0.000	0.000	0.000	0.000	0.000	0.000
332	A	885	HIS	0	-0.034	0.003	63.955	0.000	0.000	0.000	0.000	0.000	0.000
333	A	886	LEU	0	0.002	0.005	59.102	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)