FMO DATABASE

FMODB ID: N993Q

Calculation Name: 4CEK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CEK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HAU5

Base Structure: X-ray

Registration Date: 2023-06-21

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3327418.639429
FMO2-HF: Nuclear repulsion	3224458.711072
FMO2-HF: Total energy	-102959.928357
FMO2-MP2: Total energy	-103249.102506

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:457:GLY)

Summations of interaction energy for fragment #1(A:457:GLY)

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.
0.366	2.017	-0.008	-0.747	-0.895	0.001

Interaction energy analysis for fragmet #1(A:457:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	459	TRP	0	-0.066	-0.060	3.574	-0.889	0.519	-0.006	-0.688	-0.714	0.001
4	A	460	GLU	-1	-0.933	-0.970	4.470	-1.837	-1.719	-0.001	-0.015	-0.101	0.000
5	A	461	ASP	-1	-0.848	-0.921	6.963	-0.292	-0.292	0.000	0.000	0.000	0.000
6	A	462	GLU	-1	-0.893	-0.943	7.311	0.161	0.161	0.000	0.000	0.000	0.000
7	A	463	ASP	-1	-0.911	-0.960	9.694	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	464	ALA	0	-0.028	-0.009	9.078	0.040	0.040	0.000	0.000	0.000	0.000
9	A	465	ARG	1	0.959	0.965	5.964	-0.358	-0.358	0.000	0.000	0.000	0.000
10	A	466	ASN	0	-0.001	0.006	8.740	0.161	0.161	0.000	0.000	0.000	0.000
11	A	467	PHE	0	-0.026	-0.009	12.352	0.032	0.032	0.000	0.000	0.000	0.000
12	A	468	TYR	0	-0.061	-0.071	10.881	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	469	GLU	-1	-0.914	-0.936	8.016	0.688	0.688	0.000	0.000	0.000	0.000
14	A	470	ASN	0	-0.084	-0.039	12.282	0.058	0.058	0.000	0.000	0.000	0.000
15	A	471	LEU	0	-0.004	-0.004	14.876	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	472	ILE	0	0.024	0.007	18.174	0.013	0.013	0.000	0.000	0.000	0.000
17	A	473	ASP	-1	-0.897	-0.952	21.610	0.129	0.129	0.000	0.000	0.000	0.000
18	A	474	LEU	0	0.028	-0.007	23.086	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	475	LYS	1	0.930	0.975	25.626	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	476	ALA	0	-0.002	0.007	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	477	PHE	0	-0.033	-0.014	28.920	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	478	VAL	0	0.009	-0.007	31.701	0.002	0.002	0.000	0.000	0.000	0.000
23	A	479	PRO	0	-0.025	-0.013	34.341	0.000	0.000	0.000	0.000	0.000	0.000
24	A	480	ALA	0	0.001	0.019	35.377	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	529	THR	0	-0.016	-0.011	45.865	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	530	LEU	0	-0.048	-0.034	42.793	0.002	0.002	0.000	0.000	0.000	0.000
27	A	531	GLU	-1	-0.918	-0.949	44.701	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	532	LEU	0	0.026	0.038	39.485	0.001	0.001	0.000	0.000	0.000	0.000
29	A	532	GLU	-1	-0.811	-0.917	37.585	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	533	GLY	0	-0.019	0.010	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	534	GLY	0	-0.058	-0.052	35.344	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	535	ASP	-1	-0.805	-0.930	33.736	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	536	GLU	-1	-0.840	-0.953	37.072	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	537	ALA	0	-0.033	0.002	35.271	0.003	0.003	0.000	0.000	0.000	0.000
35	A	538	GLU	-1	-0.858	-0.942	32.933	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	539	ASP	-1	-0.878	-0.929	36.716	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	540	LEU	0	-0.003	-0.005	40.160	0.002	0.002	0.000	0.000	0.000	0.000
38	A	541	THR	0	-0.059	-0.054	35.640	0.004	0.004	0.000	0.000	0.000	0.000
39	A	542	LYS	1	0.820	0.898	38.852	0.026	0.026	0.000	0.000	0.000	0.000
40	A	543	LYS	1	0.945	0.977	40.117	0.018	0.018	0.000	0.000	0.000	0.000
41	A	544	LEU	0	-0.042	-0.017	40.380	0.002	0.002	0.000	0.000	0.000	0.000
42	A	545	LEU	0	-0.106	-0.051	37.078	0.003	0.003	0.000	0.000	0.000	0.000
43	A	546	ASP	-1	-0.916	-0.951	41.507	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	547	GLU	-1	-0.986	-0.972	44.571	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	548	GLN	0	-0.089	-0.050	44.571	0.003	0.003	0.000	0.000	0.000	0.000
46	A	559	SER	0	0.030	-0.013	51.457	0.000	0.000	0.000	0.000	0.000	0.000
47	A	560	THR	0	0.045	0.021	47.370	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	561	GLY	0	0.026	0.015	46.399	0.001	0.001	0.000	0.000	0.000	0.000
49	A	562	SER	0	0.024	0.008	46.445	0.000	0.000	0.000	0.000	0.000	0.000
50	A	563	HIS	0	0.000	0.017	45.251	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	564	LEU	0	0.029	0.017	40.689	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	565	LYS	1	0.927	0.960	42.332	0.000	0.000	0.000	0.000	0.000	0.000
53	A	566	LEU	0	-0.006	0.014	42.731	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	567	ILE	0	0.047	0.006	38.878	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	568	VAL	0	0.016	-0.037	37.364	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	569	ASP	-1	-0.881	-0.949	38.154	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	570	ALA	0	-0.046	-0.013	39.523	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	571	PHE	0	0.015	0.007	30.913	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	572	LEU	0	-0.004	-0.003	34.313	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	573	GLN	0	-0.043	-0.030	34.660	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	574	GLN	0	-0.015	-0.012	32.125	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	575	LEU	0	0.032	0.021	28.947	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	576	PRO	0	-0.045	-0.018	29.671	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	577	ASN	0	0.018	-0.004	30.628	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	578	CYS	0	-0.088	-0.022	27.098	0.000	0.000	0.000	0.000	0.000	0.000
66	A	579	VAL	0	0.008	-0.006	25.492	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	580	ASN	0	0.031	0.013	22.703	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	581	ARG	1	0.991	0.987	16.221	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	582	ASP	-1	-0.889	-0.939	21.248	0.004	0.004	0.000	0.000	0.000	0.000
70	A	583	LEU	0	-0.068	-0.037	24.087	0.008	0.008	0.000	0.000	0.000	0.000
71	A	584	ILE	0	-0.023	-0.003	22.086	0.005	0.005	0.000	0.000	0.000	0.000
72	A	585	ASP	-1	-0.730	-0.846	21.304	0.035	0.035	0.000	0.000	0.000	0.000
73	A	586	LYS	1	0.927	0.953	24.544	0.005	0.005	0.000	0.000	0.000	0.000
74	A	587	ALA	0	0.025	0.026	27.998	0.003	0.003	0.000	0.000	0.000	0.000
75	A	588	ALA	0	0.037	0.005	25.789	0.002	0.002	0.000	0.000	0.000	0.000
76	A	589	MET	0	-0.054	-0.021	26.780	0.006	0.006	0.000	0.000	0.000	0.000
77	A	590	ASP	-1	-0.873	-0.933	29.677	0.013	0.013	0.000	0.000	0.000	0.000
78	A	591	PHE	0	0.007	-0.012	30.969	0.001	0.001	0.000	0.000	0.000	0.000
79	A	592	CYS	0	-0.087	-0.053	29.211	0.002	0.002	0.000	0.000	0.000	0.000
80	A	593	MET	0	-0.035	-0.002	32.072	0.003	0.003	0.000	0.000	0.000	0.000
81	A	594	ASN	0	-0.032	-0.007	34.904	0.001	0.001	0.000	0.000	0.000	0.000
82	A	595	MET	0	-0.044	0.041	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	596	ASN	0	0.100	0.083	33.684	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	597	THR	0	0.011	-0.004	36.126	0.000	0.000	0.000	0.000	0.000	0.000
85	A	598	LYS	1	1.010	1.005	37.558	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	599	ALA	0	-0.038	-0.035	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	600	ASN	0	0.021	-0.010	37.096	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	601	ARG	1	0.833	0.902	32.590	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	602	LYS	1	0.940	0.970	33.866	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	603	LYS	1	0.939	0.971	35.946	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	604	LEU	0	0.034	0.037	29.526	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	605	VAL	0	0.007	0.010	30.480	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	606	ARG	1	0.958	0.969	31.807	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	607	ALA	0	0.031	0.020	33.523	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	608	LEU	0	-0.035	-0.019	27.146	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	609	PHE	0	-0.013	-0.016	29.518	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	610	ILE	0	-0.018	-0.009	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	611	VAL	0	-0.011	0.008	27.734	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	612	PRO	0	0.052	0.026	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	613	ARG	1	0.939	0.973	30.190	0.049	0.049	0.000	0.000	0.000	0.000
101	A	614	GLN	0	-0.024	-0.018	29.881	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	615	ARG	1	0.787	0.890	28.456	0.061	0.061	0.000	0.000	0.000	0.000
103	A	616	LEU	0	0.035	0.013	24.581	0.000	0.000	0.000	0.000	0.000	0.000
104	A	617	ASP	-1	-0.817	-0.892	23.525	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	618	LEU	0	0.013	0.009	23.345	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	619	LEU	0	-0.035	-0.001	22.326	0.006	0.006	0.000	0.000	0.000	0.000
107	A	620	PRO	0	0.041	0.019	18.084	0.012	0.012	0.000	0.000	0.000	0.000
108	A	621	PHE	0	0.029	0.012	19.720	0.015	0.015	0.000	0.000	0.000	0.000
109	A	622	TYR	0	0.021	-0.012	22.052	0.015	0.015	0.000	0.000	0.000	0.000
110	A	623	ALA	0	-0.014	-0.006	19.518	0.013	0.013	0.000	0.000	0.000	0.000
111	A	624	ARG	1	0.764	0.862	16.269	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	625	LEU	0	-0.005	0.014	20.172	0.019	0.019	0.000	0.000	0.000	0.000
113	A	626	VAL	0	-0.001	-0.003	23.118	0.012	0.012	0.000	0.000	0.000	0.000
114	A	627	ALA	0	0.007	-0.008	18.957	0.011	0.011	0.000	0.000	0.000	0.000
115	A	628	THR	0	-0.046	-0.038	21.019	0.021	0.021	0.000	0.000	0.000	0.000
116	A	629	LEU	0	-0.003	-0.011	22.251	0.007	0.007	0.000	0.000	0.000	0.000
117	A	630	HIS	0	0.025	0.019	22.288	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	631	PRO	0	-0.025	-0.022	22.202	0.002	0.002	0.000	0.000	0.000	0.000
119	A	632	CYS	0	-0.104	-0.048	24.950	0.000	0.000	0.000	0.000	0.000	0.000
120	A	633	MET	0	-0.030	-0.004	28.020	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	634	SER	0	0.035	0.028	26.902	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	635	ASP	-1	-0.813	-0.907	27.839	0.038	0.038	0.000	0.000	0.000	0.000
123	A	636	VAL	0	0.018	0.009	27.571	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	637	ALA	0	0.050	0.016	24.447	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	638	GLU	-1	-0.923	-0.948	26.299	0.058	0.058	0.000	0.000	0.000	0.000
126	A	639	ASP	-1	-0.932	-0.964	28.582	0.019	0.019	0.000	0.000	0.000	0.000
127	A	640	LEU	0	0.005	-0.005	25.796	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	641	CYS	0	-0.007	-0.007	24.557	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	642	SER	0	-0.093	-0.039	26.935	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	643	MET	0	-0.005	0.006	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	644	LEU	0	0.005	0.013	25.003	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	645	ARG	1	0.950	0.967	26.799	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	646	GLY	0	-0.084	-0.042	28.926	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	647	ASP	-1	-0.759	-0.893	30.908	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	648	PHE	0	-0.009	0.004	25.934	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	649	ARG	1	0.915	0.943	29.811	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	650	PHE	0	-0.049	-0.013	32.347	0.000	0.000	0.000	0.000	0.000	0.000
138	A	651	HIS	0	0.061	0.021	30.353	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	652	VAL	0	-0.076	-0.037	29.712	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	653	ARG	1	0.878	0.935	32.535	0.013	0.013	0.000	0.000	0.000	0.000
141	A	654	LYS	1	0.930	1.005	36.130	0.025	0.025	0.000	0.000	0.000	0.000
142	A	655	LYS	1	0.872	0.913	35.495	0.053	0.053	0.000	0.000	0.000	0.000
143	A	656	ASP	-1	-0.850	-0.911	38.397	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	657	GLN	0	0.021	-0.013	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	658	ILE	0	-0.001	0.040	35.452	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	659	ASN	0	0.081	0.040	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	660	ILE	0	0.029	0.004	29.768	0.002	0.002	0.000	0.000	0.000	0.000
148	A	661	GLU	-1	-0.942	-0.972	30.433	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	662	THR	0	0.007	-0.019	30.069	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	663	LYS	1	0.857	0.937	30.128	0.054	0.054	0.000	0.000	0.000	0.000
151	A	664	ASN	0	-0.002	-0.014	26.253	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	665	LYS	1	0.913	0.988	25.397	0.036	0.036	0.000	0.000	0.000	0.000
153	A	666	THR	0	-0.021	-0.010	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	667	VAL	0	-0.038	-0.018	22.545	0.003	0.003	0.000	0.000	0.000	0.000
155	A	668	ARG	1	0.972	0.985	21.353	0.147	0.147	0.000	0.000	0.000	0.000
156	A	669	PHE	0	-0.004	0.006	20.890	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	670	ILE	0	0.037	0.016	21.025	0.005	0.005	0.000	0.000	0.000	0.000
158	A	671	GLY	0	0.016	0.019	18.260	0.010	0.010	0.000	0.000	0.000	0.000
159	A	672	GLU	-1	-0.755	-0.861	16.885	-0.191	-0.191	0.000	0.000	0.000	0.000
160	A	673	LEU	0	0.031	0.008	17.061	0.015	0.015	0.000	0.000	0.000	0.000
161	A	674	THR	0	-0.063	-0.028	15.143	0.032	0.032	0.000	0.000	0.000	0.000
162	A	675	LYS	1	0.762	0.884	12.162	0.309	0.309	0.000	0.000	0.000	0.000
163	A	676	PHE	0	0.031	0.023	13.074	0.036	0.036	0.000	0.000	0.000	0.000
164	A	677	LYS	1	0.857	0.934	11.743	-0.373	-0.373	0.000	0.000	0.000	0.000
165	A	678	MET	0	-0.010	0.011	16.581	0.009	0.009	0.000	0.000	0.000	0.000
166	A	679	PHE	0	0.014	0.021	19.323	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	680	THR	0	-0.004	-0.006	18.255	0.015	0.015	0.000	0.000	0.000	0.000
168	A	681	LYS	1	0.990	0.974	11.917	-0.368	-0.368	0.000	0.000	0.000	0.000
169	A	682	ASN	0	0.002	-0.002	17.127	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	683	ASP	-1	-0.817	-0.902	20.246	0.035	0.035	0.000	0.000	0.000	0.000
171	A	684	THR	0	0.021	-0.018	18.393	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	685	LEU	0	-0.007	-0.008	16.306	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	686	HIS	0	-0.038	-0.006	20.128	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	687	CYS	0	-0.045	-0.014	22.707	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	688	LEU	0	0.046	0.025	18.887	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	689	LYS	1	0.984	0.976	22.731	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	690	MET	0	-0.041	-0.025	24.709	0.002	0.002	0.000	0.000	0.000	0.000
178	A	691	LEU	0	-0.022	0.006	24.432	0.000	0.000	0.000	0.000	0.000	0.000
179	A	692	LEU	0	-0.041	-0.018	22.635	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	693	SER	0	-0.075	-0.033	26.975	0.004	0.004	0.000	0.000	0.000	0.000
181	A	694	ASP	-1	-0.894	-0.940	30.263	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	695	PHE	0	0.005	0.003	25.317	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	696	SER	0	0.067	0.038	30.551	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	697	HIS	0	0.055	0.009	31.267	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	698	HIS	0	0.071	0.027	31.126	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	699	HIS	1	0.844	0.914	29.166	0.048	0.048	0.000	0.000	0.000	0.000
187	A	700	ILE	0	0.028	0.040	26.526	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	701	GLU	-1	-0.791	-0.928	25.748	-0.111	-0.111	0.000	0.000	0.000	0.000
189	A	702	MET	0	-0.045	0.009	25.233	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	703	ALA	0	0.024	0.010	23.187	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	704	CYS	0	-0.039	-0.004	21.378	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	705	THR	0	0.053	0.015	20.551	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	706	LEU	0	-0.042	-0.021	19.311	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	707	LEU	0	-0.037	-0.048	16.482	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	708	GLU	-1	-0.905	-0.942	15.721	-0.290	-0.290	0.000	0.000	0.000	0.000
196	A	709	THR	0	-0.106	-0.018	15.822	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	710	CYS	0	-0.053	-0.029	13.592	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	711	GLY	0	0.077	0.022	13.163	0.015	0.015	0.000	0.000	0.000	0.000
199	A	712	ARG	1	0.867	0.933	8.676	0.841	0.841	0.000	0.000	0.000	0.000
200	A	713	PHE	0	0.043	0.038	8.685	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	714	LEU	0	-0.029	0.005	9.584	0.189	0.189	0.000	0.000	0.000	0.000
202	A	715	PHE	0	0.016	0.005	8.618	0.163	0.163	0.000	0.000	0.000	0.000
203	A	716	ARG	1	0.928	0.957	4.765	2.416	2.541	-0.001	-0.044	-0.080	0.000
204	A	717	SER	0	-0.040	-0.027	6.097	0.780	0.780	0.000	0.000	0.000	0.000
205	A	718	PRO	0	0.041	0.013	7.070	-0.265	-0.265	0.000	0.000	0.000	0.000
206	A	719	GLU	-1	-0.927	-0.964	9.627	0.574	0.574	0.000	0.000	0.000	0.000
207	A	720	SER	0	-0.057	-0.047	11.588	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	721	HIS	0	-0.014	0.045	9.526	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	722	LEU	0	0.057	0.020	11.544	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	723	ARG	1	0.917	0.942	14.728	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	724	THR	0	0.006	-0.026	13.310	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	725	SER	0	0.022	0.020	13.793	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	726	VAL	0	0.016	0.018	15.527	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	727	LEU	0	-0.038	-0.027	18.657	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	728	LEU	0	0.021	0.008	14.235	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	729	GLU	-1	-0.821	-0.872	18.112	-0.182	-0.182	0.000	0.000	0.000	0.000
217	A	730	GLN	0	-0.087	-0.049	20.663	0.018	0.018	0.000	0.000	0.000	0.000
218	A	731	MET	0	-0.034	-0.007	21.408	0.005	0.005	0.000	0.000	0.000	0.000
219	A	732	MET	0	0.034	0.035	20.801	0.009	0.009	0.000	0.000	0.000	0.000
220	A	733	ARG	1	0.930	0.953	22.738	0.095	0.095	0.000	0.000	0.000	0.000
221	A	734	LYS	1	0.907	0.954	26.339	0.069	0.069	0.000	0.000	0.000	0.000
222	A	735	LYS	1	0.854	0.926	24.983	0.149	0.149	0.000	0.000	0.000	0.000
223	A	736	GLN	0	-0.032	-0.020	28.640	0.000	0.000	0.000	0.000	0.000	0.000
224	A	737	ALA	0	-0.018	-0.012	30.377	0.005	0.005	0.000	0.000	0.000	0.000
225	A	738	MET	0	-0.050	-0.010	31.857	0.005	0.005	0.000	0.000	0.000	0.000
226	A	739	HIS	0	-0.020	-0.005	33.560	0.002	0.002	0.000	0.000	0.000	0.000
227	A	740	LEU	0	0.004	0.026	29.015	0.002	0.002	0.000	0.000	0.000	0.000
228	A	741	ASP	-1	-0.837	-0.930	33.405	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	742	ALA	0	0.072	0.009	32.615	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	743	ARG	1	0.912	0.967	30.949	0.090	0.090	0.000	0.000	0.000	0.000
231	A	744	TYR	0	-0.007	-0.019	29.020	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	745	VAL	0	-0.016	-0.001	27.664	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	746	THR	0	0.039	0.029	26.386	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	747	MET	0	-0.057	-0.025	24.761	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	748	VAL	0	0.015	-0.002	23.051	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	749	GLU	-1	-0.829	-0.901	21.570	-0.176	-0.176	0.000	0.000	0.000	0.000
237	A	750	ASN	0	0.015	0.002	20.340	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	751	ALA	0	0.012	0.014	18.740	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	752	TYR	0	-0.050	-0.087	17.000	-0.054	-0.054	0.000	0.000	0.000	0.000
240	A	753	TYR	0	0.011	-0.005	15.681	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	754	TYR	0	0.002	0.019	13.609	-0.092	-0.092	0.000	0.000	0.000	0.000
242	A	755	CYS	0	-0.083	-0.036	12.209	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	756	ASN	0	-0.054	-0.017	10.909	-0.197	-0.197	0.000	0.000	0.000	0.000
244	A	757	PRO	0	0.001	0.013	10.658	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:457:GLY)