FMO DATABASE

FMODB ID: YV3G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4799732.95752
FMO2-HF: Nuclear repulsion	4667071.466414
FMO2-HF: Total energy	-132661.491106
FMO2-MP2: Total energy	-133047.775295

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.
-9.087	-2.722	0.741	-2.902	-4.204	-0.006

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 : 0.035 / q_NPA : 0.002

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	0.036	0.017	2.720	-4.147	-0.989	0.127	-1.457	-1.828	0.002
4	A	557	ALA	0	-0.057	-0.022	2.800	-0.616	0.392	0.246	-0.460	-0.794	0.002
5	A	558	ASP	-1	-0.908	-0.938	4.639	-1.125	-0.957	-0.001	-0.015	-0.152	0.000
6	A	559	ALA	0	-0.057	-0.014	7.430	0.081	0.081	0.000	0.000	0.000	0.000
7	A	560	VAL	0	0.014	-0.010	9.173	0.028	0.028	0.000	0.000	0.000	0.000
8	A	561	LEU	0	0.014	-0.003	12.121	0.041	0.041	0.000	0.000	0.000	0.000
9	A	562	ASP	-1	-0.852	-0.938	13.781	0.110	0.110	0.000	0.000	0.000	0.000
10	A	563	GLN	0	-0.049	-0.012	11.445	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	564	TYR	0	-0.042	-0.038	8.508	0.111	0.111	0.000	0.000	0.000	0.000
12	A	565	ILE	0	0.003	0.017	14.722	0.005	0.005	0.000	0.000	0.000	0.000
13	A	566	GLY	0	-0.007	-0.007	18.213	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	567	SER	0	-0.084	-0.055	15.536	0.007	0.007	0.000	0.000	0.000	0.000
15	A	568	ILE	0	0.017	0.020	14.617	0.070	0.070	0.000	0.000	0.000	0.000
16	A	569	HIS	0	0.079	0.041	14.356	0.052	0.052	0.000	0.000	0.000	0.000
17	A	570	SER	0	-0.068	-0.054	13.918	0.040	0.040	0.000	0.000	0.000	0.000
18	A	571	LEU	0	-0.002	-0.017	9.087	0.097	0.097	0.000	0.000	0.000	0.000
19	A	572	CYS	0	-0.079	-0.042	10.371	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	573	LYS	1	0.929	1.007	11.775	-0.471	-0.471	0.000	0.000	0.000	0.000
21	A	574	ASP	-1	-0.888	-0.943	6.818	1.045	1.045	0.000	0.000	0.000	0.000
22	A	575	GLN	0	0.027	0.014	6.738	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	576	HIS	0	-0.038	-0.041	2.915	-4.816	-2.818	0.370	-0.968	-1.400	-0.010
24	A	577	GLY	0	0.074	0.047	4.812	0.344	0.377	-0.001	-0.002	-0.030	0.000
25	A	578	CYS	0	0.018	0.030	7.479	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	579	ARG	1	0.934	0.964	6.761	0.279	0.279	0.000	0.000	0.000	0.000
27	A	580	PHE	0	-0.023	-0.007	6.116	0.055	0.055	0.000	0.000	0.000	0.000
28	A	581	LEU	0	0.035	0.014	7.680	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	582	GLN	0	0.007	-0.010	11.224	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	583	LYS	1	0.926	0.987	6.649	-0.438	-0.438	0.000	0.000	0.000	0.000
31	A	584	GLN	0	-0.003	-0.019	10.554	0.008	0.008	0.000	0.000	0.000	0.000
32	A	585	LEU	0	-0.017	-0.018	13.271	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	586	ASP	-1	-0.931	-0.963	14.740	0.031	0.031	0.000	0.000	0.000	0.000
34	A	587	ILE	0	-0.029	-0.007	13.040	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	588	LEU	0	-0.102	-0.006	15.822	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	589	GLY	0	0.071	0.029	18.453	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	590	SER	0	0.024	0.003	19.765	0.011	0.011	0.000	0.000	0.000	0.000
38	A	591	LYS	1	1.030	1.005	20.720	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	592	ALA	0	0.005	-0.003	16.535	0.009	0.009	0.000	0.000	0.000	0.000
40	A	593	ALA	0	0.026	-0.003	18.331	0.013	0.013	0.000	0.000	0.000	0.000
41	A	594	ASP	-1	-0.859	-0.920	20.611	0.070	0.070	0.000	0.000	0.000	0.000
42	A	595	ALA	0	-0.020	-0.006	18.739	0.004	0.004	0.000	0.000	0.000	0.000
43	A	596	ILE	0	-0.005	-0.015	14.847	0.013	0.013	0.000	0.000	0.000	0.000
44	A	597	PHE	0	-0.004	-0.002	18.813	0.002	0.002	0.000	0.000	0.000	0.000
45	A	598	GLU	-1	-0.863	-0.949	22.273	0.081	0.081	0.000	0.000	0.000	0.000
46	A	599	GLU	-1	-0.816	-0.894	19.403	0.196	0.196	0.000	0.000	0.000	0.000
47	A	600	THR	0	-0.079	-0.046	17.696	0.008	0.008	0.000	0.000	0.000	0.000
48	A	601	LYS	1	0.889	0.948	20.732	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	602	ASP	-1	-0.921	-0.968	24.281	0.088	0.088	0.000	0.000	0.000	0.000
50	A	603	TYR	0	-0.034	-0.015	21.076	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	604	THR	0	-0.006	0.013	21.863	0.001	0.001	0.000	0.000	0.000	0.000
52	A	605	VAL	0	0.048	0.004	22.515	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	606	GLU	-1	-0.949	-0.976	20.464	0.131	0.131	0.000	0.000	0.000	0.000
54	A	607	LEU	0	0.005	0.014	16.633	0.007	0.007	0.000	0.000	0.000	0.000
55	A	608	MET	0	-0.022	-0.018	18.602	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	609	THR	0	-0.065	-0.033	21.143	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	610	ASP	-1	-0.743	-0.858	15.092	0.137	0.137	0.000	0.000	0.000	0.000
58	A	611	SER	0	0.007	-0.011	13.997	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	612	PHE	0	-0.085	-0.051	11.174	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	613	GLY	0	0.080	0.029	13.280	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	614	ASN	0	-0.041	-0.024	15.255	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	615	TYR	0	-0.073	-0.041	14.116	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	616	LEU	0	0.028	0.022	13.355	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	617	ILE	0	0.025	0.014	15.524	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	618	GLN	0	-0.039	-0.018	18.725	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	619	LYS	1	0.916	0.974	15.501	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	620	LEU	0	-0.027	-0.030	18.474	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	621	LEU	0	-0.061	-0.045	19.924	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	622	GLU	-1	-0.951	-0.985	21.195	0.023	0.023	0.000	0.000	0.000	0.000
70	A	623	GLU	-1	-0.980	-0.979	19.711	0.042	0.042	0.000	0.000	0.000	0.000
71	A	624	VAL	0	-0.049	0.002	22.388	0.001	0.001	0.000	0.000	0.000	0.000
72	A	625	THR	0	0.022	-0.003	24.415	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	626	THR	0	0.036	-0.010	28.111	0.001	0.001	0.000	0.000	0.000	0.000
74	A	627	GLU	-1	-0.885	-0.938	31.084	0.036	0.036	0.000	0.000	0.000	0.000
75	A	628	GLN	0	0.012	0.017	25.357	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	629	ARG	1	0.827	0.893	27.580	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	630	ILE	0	0.010	0.006	28.513	0.001	0.001	0.000	0.000	0.000	0.000
78	A	631	VAL	0	-0.023	-0.004	28.899	0.000	0.000	0.000	0.000	0.000	0.000
79	A	632	LEU	0	0.031	0.011	23.758	0.002	0.002	0.000	0.000	0.000	0.000
80	A	633	THR	0	-0.032	-0.002	27.701	0.000	0.000	0.000	0.000	0.000	0.000
81	A	634	LYS	1	0.935	0.964	30.381	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	635	ILE	0	0.008	0.021	27.564	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	636	SER	0	-0.022	-0.038	27.159	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	637	SER	0	-0.026	-0.006	29.182	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	638	PRO	0	-0.027	-0.010	32.218	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	639	HIS	1	0.873	0.933	29.558	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	640	PHE	0	0.091	0.051	29.679	0.001	0.001	0.000	0.000	0.000	0.000
88	A	641	VAL	0	0.014	0.021	30.959	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	642	GLU	-1	-0.928	-0.967	27.184	0.066	0.066	0.000	0.000	0.000	0.000
90	A	643	ILE	0	-0.040	-0.010	25.301	0.001	0.001	0.000	0.000	0.000	0.000
91	A	644	SER	0	-0.001	-0.020	26.790	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	645	LEU	0	-0.015	0.006	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	646	ASN	0	0.003	0.055	22.389	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	647	PRO	0	0.017	0.003	22.349	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	648	HIS	0	-0.037	-0.024	18.749	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	649	GLY	0	0.075	0.018	21.502	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	650	THR	0	-0.017	-0.018	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	651	ARG	1	0.873	0.936	19.014	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	652	ALA	0	0.015	0.002	21.345	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	653	LEU	0	-0.007	0.001	22.932	0.001	0.001	0.000	0.000	0.000	0.000
101	A	654	GLN	0	-0.043	-0.031	26.249	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	655	LYS	1	0.932	0.984	22.424	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	656	LEU	0	0.030	0.014	25.548	0.000	0.000	0.000	0.000	0.000	0.000
104	A	657	ILE	0	-0.011	-0.017	27.312	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	658	GLU	-1	-0.916	-0.969	26.687	0.012	0.012	0.000	0.000	0.000	0.000
106	A	659	CYS	0	-0.058	-0.018	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	660	ILE	0	-0.094	-0.020	28.885	0.001	0.001	0.000	0.000	0.000	0.000
108	A	661	LYS	1	0.898	0.952	30.061	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	662	THR	0	-0.045	-0.035	34.418	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	663	ASP	-1	-0.837	-0.935	37.115	0.018	0.018	0.000	0.000	0.000	0.000
111	A	664	GLU	-1	-0.940	-0.975	37.344	0.032	0.032	0.000	0.000	0.000	0.000
112	A	665	GLU	-1	-0.694	-0.829	31.966	0.034	0.034	0.000	0.000	0.000	0.000
113	A	666	ALA	0	0.012	0.006	35.596	0.001	0.001	0.000	0.000	0.000	0.000
114	A	667	GLN	0	0.005	0.001	37.541	0.000	0.000	0.000	0.000	0.000	0.000
115	A	668	ILE	0	0.048	0.030	34.866	0.001	0.001	0.000	0.000	0.000	0.000
116	A	669	VAL	0	0.009	0.001	33.087	0.001	0.001	0.000	0.000	0.000	0.000
117	A	670	VAL	0	-0.027	-0.011	35.848	0.000	0.000	0.000	0.000	0.000	0.000
118	A	671	ASP	-1	-0.913	-0.955	39.146	0.026	0.026	0.000	0.000	0.000	0.000
119	A	672	SER	0	-0.038	-0.021	35.245	0.001	0.001	0.000	0.000	0.000	0.000
120	A	673	LEU	0	-0.034	-0.024	33.451	0.001	0.001	0.000	0.000	0.000	0.000
121	A	674	ARG	1	0.917	0.988	37.338	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	675	PRO	0	-0.023	-0.019	39.856	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	676	TYR	0	0.001	-0.003	37.417	0.000	0.000	0.000	0.000	0.000	0.000
124	A	677	THR	0	0.025	0.010	38.759	0.000	0.000	0.000	0.000	0.000	0.000
125	A	678	VAL	0	0.046	0.024	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	679	GLN	0	0.003	-0.004	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	680	LEU	0	0.001	-0.005	33.686	0.000	0.000	0.000	0.000	0.000	0.000
128	A	681	SER	0	0.003	-0.007	35.547	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	682	LYS	1	0.819	0.908	37.718	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	683	ASP	-1	-0.809	-0.909	32.427	0.027	0.027	0.000	0.000	0.000	0.000
131	A	684	LEU	0	-0.024	-0.006	29.287	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	685	ASN	0	-0.052	-0.051	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	686	GLY	0	0.067	0.042	29.644	0.000	0.000	0.000	0.000	0.000	0.000
134	A	687	ASN	0	-0.027	-0.019	32.107	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	688	HIS	0	0.016	0.000	29.438	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	689	VAL	0	0.015	0.021	29.390	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	690	ILE	0	0.004	-0.005	31.571	0.000	0.000	0.000	0.000	0.000	0.000
138	A	691	GLN	0	-0.017	-0.023	33.705	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	692	LYS	1	0.834	0.940	28.893	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	693	CYS	0	-0.023	-0.011	33.044	0.000	0.000	0.000	0.000	0.000	0.000
141	A	694	LEU	0	0.025	0.015	35.749	0.000	0.000	0.000	0.000	0.000	0.000
142	A	695	GLN	0	-0.076	-0.043	32.863	0.000	0.000	0.000	0.000	0.000	0.000
143	A	696	ARG	1	0.891	0.955	29.796	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	697	LEU	0	-0.029	0.009	35.529	0.000	0.000	0.000	0.000	0.000	0.000
145	A	698	LYS	1	0.997	0.990	38.284	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	699	PRO	0	0.087	-0.012	41.908	0.001	0.001	0.000	0.000	0.000	0.000
147	A	700	GLU	-1	-0.902	-0.968	44.366	0.012	0.012	0.000	0.000	0.000	0.000
148	A	701	ASN	0	-0.054	-0.030	40.402	0.001	0.001	0.000	0.000	0.000	0.000
149	A	702	PHE	0	-0.018	0.041	39.983	0.001	0.001	0.000	0.000	0.000	0.000
150	A	703	GLN	0	0.046	0.034	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	704	PHE	0	0.002	-0.002	38.328	0.000	0.000	0.000	0.000	0.000	0.000
152	A	705	ILE	0	-0.022	-0.001	38.594	0.000	0.000	0.000	0.000	0.000	0.000
153	A	706	PHE	0	0.027	0.002	42.880	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	707	ASP	-1	-0.865	-0.921	46.152	0.014	0.014	0.000	0.000	0.000	0.000
155	A	708	ALA	0	-0.011	-0.014	44.013	0.000	0.000	0.000	0.000	0.000	0.000
156	A	709	ILE	0	-0.023	-0.021	42.686	0.000	0.000	0.000	0.000	0.000	0.000
157	A	710	SER	0	-0.067	-0.053	46.426	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	711	ASP	-1	-0.907	-0.946	49.265	0.014	0.014	0.000	0.000	0.000	0.000
159	A	712	SER	0	-0.087	-0.035	46.439	0.001	0.001	0.000	0.000	0.000	0.000
160	A	713	CYS	0	0.004	0.020	47.428	0.000	0.000	0.000	0.000	0.000	0.000
161	A	714	ILE	0	0.034	0.018	48.192	0.000	0.000	0.000	0.000	0.000	0.000
162	A	715	ASP	-1	-0.798	-0.898	46.120	0.014	0.014	0.000	0.000	0.000	0.000
163	A	716	ILE	0	-0.021	-0.015	42.507	0.000	0.000	0.000	0.000	0.000	0.000
164	A	717	ALA	0	0.035	-0.031	43.648	0.000	0.000	0.000	0.000	0.000	0.000
165	A	718	THR	0	-0.101	-0.059	45.490	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	719	HIS	0	-0.008	0.016	38.062	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	720	ARG	1	0.925	0.965	36.428	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	721	HIS	0	0.007	-0.003	33.941	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	722	GLY	0	0.054	0.030	37.712	0.000	0.000	0.000	0.000	0.000	0.000
170	A	723	CYS	0	0.008	0.010	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	724	CYS	0	-0.026	-0.021	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	725	VAL	0	-0.005	-0.002	37.170	0.000	0.000	0.000	0.000	0.000	0.000
173	A	726	LEU	0	0.016	0.049	39.256	0.000	0.000	0.000	0.000	0.000	0.000
174	A	727	GLN	0	-0.028	-0.015	40.497	0.000	0.000	0.000	0.000	0.000	0.000
175	A	728	ARG	1	0.936	0.989	34.053	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	729	CYS	0	-0.027	-0.011	39.990	0.000	0.000	0.000	0.000	0.000	0.000
177	A	730	LEU	0	0.027	0.002	42.983	0.000	0.000	0.000	0.000	0.000	0.000
178	A	731	ASP	-1	-0.870	-0.900	39.937	0.003	0.003	0.000	0.000	0.000	0.000
179	A	732	HIS	0	-0.061	-0.042	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	733	GLY	0	0.011	0.010	42.569	0.001	0.001	0.000	0.000	0.000	0.000
181	A	734	THR	0	0.004	0.010	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	735	THR	0	-0.023	-0.017	48.525	0.000	0.000	0.000	0.000	0.000	0.000
183	A	736	GLU	-1	-0.849	-0.929	51.667	0.008	0.008	0.000	0.000	0.000	0.000
184	A	737	GLN	0	-0.015	-0.005	46.101	0.000	0.000	0.000	0.000	0.000	0.000
185	A	738	CYS	0	-0.067	-0.035	47.900	0.000	0.000	0.000	0.000	0.000	0.000
186	A	739	ASP	-1	-0.820	-0.900	49.931	0.005	0.005	0.000	0.000	0.000	0.000
187	A	740	ASN	0	0.016	0.010	52.668	0.000	0.000	0.000	0.000	0.000	0.000
188	A	741	LEU	0	-0.045	-0.016	46.572	0.000	0.000	0.000	0.000	0.000	0.000
189	A	742	CYS	0	-0.038	-0.042	51.064	0.000	0.000	0.000	0.000	0.000	0.000
190	A	743	ASP	-1	-0.832	-0.893	52.730	0.006	0.006	0.000	0.000	0.000	0.000
191	A	744	LYS	1	0.864	0.932	52.216	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	745	LEU	0	-0.026	-0.024	48.691	0.000	0.000	0.000	0.000	0.000	0.000
193	A	746	LEU	0	-0.014	0.000	52.826	0.000	0.000	0.000	0.000	0.000	0.000
194	A	747	ALA	0	-0.034	-0.008	56.156	0.000	0.000	0.000	0.000	0.000	0.000
195	A	748	LEU	0	-0.057	-0.035	52.484	0.000	0.000	0.000	0.000	0.000	0.000
196	A	749	VAL	0	0.054	0.025	54.570	0.000	0.000	0.000	0.000	0.000	0.000
197	A	750	ASP	-1	-0.884	-0.917	55.345	0.005	0.005	0.000	0.000	0.000	0.000
198	A	751	LYS	1	0.917	0.942	53.616	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	752	LEU	0	-0.003	0.002	49.412	0.000	0.000	0.000	0.000	0.000	0.000
200	A	753	THR	0	-0.002	-0.019	50.765	0.000	0.000	0.000	0.000	0.000	0.000
201	A	754	LEU	0	-0.024	-0.020	52.281	0.000	0.000	0.000	0.000	0.000	0.000
202	A	755	ASP	-1	-0.772	-0.870	47.200	0.008	0.008	0.000	0.000	0.000	0.000
203	A	756	PRO	0	-0.016	-0.009	45.022	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	757	PHE	0	-0.019	-0.047	40.448	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	758	GLY	0	0.043	0.014	44.723	0.000	0.000	0.000	0.000	0.000	0.000
206	A	759	ASN	0	-0.023	-0.013	46.314	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	760	TYR	0	-0.023	-0.015	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	761	VAL	0	0.056	0.036	44.889	0.000	0.000	0.000	0.000	0.000	0.000
209	A	762	VAL	0	-0.007	-0.006	46.757	0.000	0.000	0.000	0.000	0.000	0.000
210	A	763	GLN	0	-0.039	-0.022	47.187	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	764	TYR	0	-0.088	-0.071	41.812	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	765	ILE	0	0.052	0.028	46.890	0.000	0.000	0.000	0.000	0.000	0.000
213	A	766	ILE	0	0.002	0.007	49.794	0.000	0.000	0.000	0.000	0.000	0.000
214	A	767	THR	0	-0.045	-0.030	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	768	LYS	1	0.894	0.965	43.262	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	769	GLU	-1	-0.755	-0.848	48.236	0.002	0.002	0.000	0.000	0.000	0.000
217	A	770	ALA	0	-0.010	-0.018	50.719	0.000	0.000	0.000	0.000	0.000	0.000
218	A	771	GLU	-1	-0.943	-0.956	44.847	0.000	0.000	0.000	0.000	0.000	0.000
219	A	772	LYS	1	0.914	0.955	48.623	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	773	ASN	0	-0.063	-0.017	51.618	0.000	0.000	0.000	0.000	0.000	0.000
221	A	774	LYS	1	0.938	0.965	54.510	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	775	TYR	0	-0.016	-0.012	55.049	0.000	0.000	0.000	0.000	0.000	0.000
223	A	776	ASP	-1	-0.902	-0.934	56.649	0.004	0.004	0.000	0.000	0.000	0.000
224	A	777	TYR	0	0.011	-0.042	54.478	0.000	0.000	0.000	0.000	0.000	0.000
225	A	778	THR	0	-0.053	-0.055	54.821	0.000	0.000	0.000	0.000	0.000	0.000
226	A	779	HIS	0	-0.007	-0.012	56.537	0.000	0.000	0.000	0.000	0.000	0.000
227	A	780	LYS	1	0.940	0.977	59.039	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	781	ILE	0	0.024	0.017	53.875	0.000	0.000	0.000	0.000	0.000	0.000
229	A	782	VAL	0	-0.015	-0.012	58.209	0.000	0.000	0.000	0.000	0.000	0.000
230	A	783	HIS	0	-0.052	-0.029	60.180	0.000	0.000	0.000	0.000	0.000	0.000
231	A	784	LEU	0	0.005	0.005	59.739	0.000	0.000	0.000	0.000	0.000	0.000
232	A	785	LEU	0	-0.010	-0.009	56.086	0.000	0.000	0.000	0.000	0.000	0.000
233	A	786	LYS	1	0.926	0.981	60.739	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	787	PRO	0	0.002	-0.005	63.124	0.000	0.000	0.000	0.000	0.000	0.000
235	A	788	ARG	1	0.896	0.952	59.034	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	789	ALA	0	0.012	0.012	61.303	0.000	0.000	0.000	0.000	0.000	0.000
237	A	790	ILE	0	0.004	0.010	60.934	0.000	0.000	0.000	0.000	0.000	0.000
238	A	791	GLU	-1	-0.850	-0.924	61.116	0.004	0.004	0.000	0.000	0.000	0.000
239	A	792	LEU	0	-0.014	-0.021	57.048	0.000	0.000	0.000	0.000	0.000	0.000
240	A	793	SER	0	-0.019	-0.025	56.737	0.000	0.000	0.000	0.000	0.000	0.000
241	A	794	ILE	0	-0.043	-0.010	57.315	0.000	0.000	0.000	0.000	0.000	0.000
242	A	795	HIS	0	0.003	0.038	52.837	0.000	0.000	0.000	0.000	0.000	0.000
243	A	796	LYS	1	0.908	0.940	50.038	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	797	PHE	0	-0.043	-0.012	46.722	0.000	0.000	0.000	0.000	0.000	0.000
245	A	798	GLY	0	0.080	0.029	50.811	0.000	0.000	0.000	0.000	0.000	0.000
246	A	799	SER	0	-0.035	-0.009	52.790	0.000	0.000	0.000	0.000	0.000	0.000
247	A	800	ASN	0	-0.002	-0.005	47.699	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	801	VAL	0	0.008	0.006	50.907	0.000	0.000	0.000	0.000	0.000	0.000
249	A	802	ILE	0	-0.017	-0.002	52.830	0.000	0.000	0.000	0.000	0.000	0.000
250	A	803	GLU	-1	-0.848	-0.943	51.304	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	804	LYS	1	0.868	0.956	47.905	0.000	0.000	0.000	0.000	0.000	0.000
252	A	805	ILE	0	0.014	0.000	52.295	0.000	0.000	0.000	0.000	0.000	0.000
253	A	806	LEU	0	-0.036	-0.020	55.793	0.000	0.000	0.000	0.000	0.000	0.000
254	A	807	LYS	1	0.939	0.973	49.761	0.003	0.003	0.000	0.000	0.000	0.000
255	A	808	THR	0	-0.044	-0.021	53.623	0.000	0.000	0.000	0.000	0.000	0.000
256	A	809	ALA	0	0.065	0.029	55.190	0.000	0.000	0.000	0.000	0.000	0.000
257	A	810	ILE	0	-0.021	-0.006	57.879	0.000	0.000	0.000	0.000	0.000	0.000
258	A	811	VAL	0	-0.054	-0.029	57.550	0.000	0.000	0.000	0.000	0.000	0.000
259	A	812	SER	0	-0.013	0.013	58.147	0.000	0.000	0.000	0.000	0.000	0.000
260	A	813	GLU	-1	-0.818	-0.933	60.246	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	814	PRO	0	0.007	0.005	63.085	0.000	0.000	0.000	0.000	0.000	0.000
262	A	815	MET	0	0.025	0.026	59.299	0.000	0.000	0.000	0.000	0.000	0.000
263	A	816	ILE	0	0.006	-0.001	61.207	0.000	0.000	0.000	0.000	0.000	0.000
264	A	817	LEU	0	-0.006	-0.009	64.007	0.000	0.000	0.000	0.000	0.000	0.000
265	A	818	GLU	-1	-0.888	-0.906	65.097	0.001	0.001	0.000	0.000	0.000	0.000
266	A	819	ILE	0	-0.012	-0.019	61.191	0.000	0.000	0.000	0.000	0.000	0.000
267	A	820	LEU	0	-0.021	-0.021	65.818	0.000	0.000	0.000	0.000	0.000	0.000
268	A	821	ASN	0	-0.057	-0.023	68.848	0.000	0.000	0.000	0.000	0.000	0.000
269	A	822	ASN	0	-0.052	-0.048	69.155	0.000	0.000	0.000	0.000	0.000	0.000
270	A	823	GLY	0	-0.001	0.015	67.843	0.000	0.000	0.000	0.000	0.000	0.000
271	A	824	GLY	0	0.022	0.027	68.739	0.000	0.000	0.000	0.000	0.000	0.000
272	A	825	GLU	-1	-0.888	-0.962	69.550	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	826	THR	0	0.039	0.020	69.741	0.000	0.000	0.000	0.000	0.000	0.000
274	A	827	GLY	0	0.028	0.014	66.935	0.000	0.000	0.000	0.000	0.000	0.000
275	A	828	ILE	0	0.022	0.003	65.357	0.000	0.000	0.000	0.000	0.000	0.000
276	A	829	GLN	0	-0.014	-0.003	65.031	0.000	0.000	0.000	0.000	0.000	0.000
277	A	830	SER	0	-0.026	-0.029	64.202	0.000	0.000	0.000	0.000	0.000	0.000
278	A	831	LEU	0	-0.030	-0.015	60.526	0.000	0.000	0.000	0.000	0.000	0.000
279	A	832	LEU	0	-0.038	-0.010	60.562	0.000	0.000	0.000	0.000	0.000	0.000
280	A	833	ASN	0	-0.074	-0.056	61.254	0.000	0.000	0.000	0.000	0.000	0.000
281	A	834	ASP	-1	-0.757	-0.854	57.462	0.001	0.001	0.000	0.000	0.000	0.000
282	A	835	SER	0	-0.062	-0.051	53.852	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	836	TYR	0	-0.038	-0.026	50.745	0.000	0.000	0.000	0.000	0.000	0.000
284	A	837	GLY	0	0.085	0.031	54.791	0.000	0.000	0.000	0.000	0.000	0.000
285	A	838	ASN	0	-0.051	-0.001	56.413	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	839	TYR	0	0.027	0.001	51.151	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	840	VAL	0	0.040	0.038	54.990	0.000	0.000	0.000	0.000	0.000	0.000
288	A	841	LEU	0	-0.026	-0.007	56.686	0.000	0.000	0.000	0.000	0.000	0.000
289	A	842	GLN	0	-0.019	-0.041	54.476	0.000	0.000	0.000	0.000	0.000	0.000
290	A	843	THR	0	-0.013	-0.005	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	844	ALA	0	-0.008	0.002	56.640	0.000	0.000	0.000	0.000	0.000	0.000
292	A	845	LEU	0	-0.010	-0.006	60.209	0.000	0.000	0.000	0.000	0.000	0.000
293	A	846	ASP	-1	-0.885	-0.947	55.213	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	847	ILE	0	-0.023	-0.010	55.405	0.000	0.000	0.000	0.000	0.000	0.000
295	A	848	SER	0	-0.005	-0.020	58.991	0.000	0.000	0.000	0.000	0.000	0.000
296	A	849	HIS	0	-0.036	-0.015	61.116	0.000	0.000	0.000	0.000	0.000	0.000
297	A	850	LYS	1	0.864	0.948	54.271	0.005	0.005	0.000	0.000	0.000	0.000
298	A	851	GLN	0	-0.064	-0.036	58.691	0.000	0.000	0.000	0.000	0.000	0.000
299	A	852	ASN	0	0.000	-0.009	62.687	0.000	0.000	0.000	0.000	0.000	0.000
300	A	853	ASP	-1	-0.825	-0.911	66.158	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	854	TYR	0	-0.032	-0.015	68.318	0.000	0.000	0.000	0.000	0.000	0.000
302	A	855	LEU	0	-0.011	-0.013	66.064	0.000	0.000	0.000	0.000	0.000	0.000
303	A	856	TYR	0	0.018	0.012	63.262	0.000	0.000	0.000	0.000	0.000	0.000
304	A	857	LYS	1	0.916	0.960	66.731	0.004	0.004	0.000	0.000	0.000	0.000
305	A	858	ARG	1	0.939	0.983	70.070	0.001	0.001	0.000	0.000	0.000	0.000
306	A	859	LEU	0	-0.037	-0.026	63.968	0.000	0.000	0.000	0.000	0.000	0.000
307	A	860	SER	0	-0.012	-0.020	67.036	0.000	0.000	0.000	0.000	0.000	0.000
308	A	861	GLU	-1	-0.996	-0.988	68.364	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	862	ILE	0	-0.001	0.002	69.633	0.000	0.000	0.000	0.000	0.000	0.000
310	A	863	VAL	0	0.015	0.003	64.887	0.000	0.000	0.000	0.000	0.000	0.000
311	A	864	ALA	0	-0.022	-0.020	68.085	0.000	0.000	0.000	0.000	0.000	0.000
312	A	865	PRO	0	-0.016	-0.003	69.533	0.000	0.000	0.000	0.000	0.000	0.000
313	A	866	LEU	0	0.011	0.008	68.189	0.000	0.000	0.000	0.000	0.000	0.000
314	A	867	LEU	0	-0.053	-0.004	64.009	0.000	0.000	0.000	0.000	0.000	0.000
315	A	868	VAL	0	0.002	-0.024	67.738	0.000	0.000	0.000	0.000	0.000	0.000
316	A	869	GLY	0	0.008	0.004	69.241	0.000	0.000	0.000	0.000	0.000	0.000
317	A	870	PRO	0	0.028	0.001	66.156	0.000	0.000	0.000	0.000	0.000	0.000
318	A	871	ILE	0	0.074	0.055	62.814	0.000	0.000	0.000	0.000	0.000	0.000
319	A	872	ARG	1	0.922	0.982	62.726	0.004	0.004	0.000	0.000	0.000	0.000
320	A	873	ASN	0	-0.036	-0.022	62.301	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	874	THR	0	-0.026	-0.021	59.273	0.000	0.000	0.000	0.000	0.000	0.000
322	A	875	PRO	0	-0.004	-0.014	54.453	0.000	0.000	0.000	0.000	0.000	0.000
323	A	876	HIS	0	0.067	0.044	56.551	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	877	GLY	0	0.055	0.011	57.557	0.000	0.000	0.000	0.000	0.000	0.000
325	A	878	LYS	1	0.897	0.936	57.963	0.005	0.005	0.000	0.000	0.000	0.000
326	A	879	ARG	1	0.865	0.947	52.870	0.004	0.004	0.000	0.000	0.000	0.000
327	A	880	ILE	0	0.043	0.022	57.572	0.000	0.000	0.000	0.000	0.000	0.000
328	A	881	ILE	0	-0.023	-0.004	60.558	0.000	0.000	0.000	0.000	0.000	0.000
329	A	882	GLY	0	-0.029	-0.005	58.970	0.000	0.000	0.000	0.000	0.000	0.000
330	A	883	MET	0	-0.012	0.008	57.223	0.000	0.000	0.000	0.000	0.000	0.000
331	A	884	LEU	0	0.013	0.003	60.804	0.000	0.000	0.000	0.000	0.000	0.000
332	A	885	HIS	0	-0.033	-0.001	64.382	0.000	0.000	0.000	0.000	0.000	0.000
333	A	886	LEU	0	-0.046	0.003	60.046	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)