FMO DATABASE

FMODB ID: QNY4Y

Calculation Name: 5DZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E589

Base Structure: X-ray

Registration Date: 2023-09-26

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	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4610929.913535
FMO2-HF: Nuclear repulsion	4483451.804889
FMO2-HF: Total energy	-127478.108646
FMO2-MP2: Total energy	-127859.55739

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:-5:VAL)

Summations of interaction energy for fragment #1(A:-5:VAL)

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.
-9.371	-1.469	6.33	-4.069	-10.161	-0.019

Interaction energy analysis for fragmet #1(A:-5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	-3	PHE	0	-0.010	0.002	3.014	-1.504	0.519	0.026	-0.878	-1.171	0.001
4	A	-2	GLN	0	0.024	0.006	2.430	-2.548	-0.516	1.491	-1.298	-2.225	-0.005
5	A	-1	GLY	0	0.028	0.013	3.416	0.625	0.508	0.025	0.356	-0.265	0.000
6	A	0	PRO	0	0.012	0.016	5.559	0.102	0.102	0.000	0.000	0.000	0.000
7	A	554	PRO	0	0.010	0.027	7.984	0.062	0.062	0.000	0.000	0.000	0.000
8	A	555	THR	0	-0.066	-0.039	11.084	0.039	0.039	0.000	0.000	0.000	0.000
9	A	556	LYS	1	0.806	0.894	14.369	0.286	0.286	0.000	0.000	0.000	0.000
10	A	557	LYS	1	0.952	0.984	18.131	0.281	0.281	0.000	0.000	0.000	0.000
11	A	558	VAL	0	0.031	0.013	21.243	0.001	0.001	0.000	0.000	0.000	0.000
12	A	559	LEU	0	-0.057	-0.022	23.873	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	560	ASP	-1	-0.726	-0.849	27.334	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	561	GLU	-1	-0.896	-0.952	30.538	-0.112	-0.112	0.000	0.000	0.000	0.000
15	A	562	ASN	0	-0.104	-0.050	32.648	0.007	0.007	0.000	0.000	0.000	0.000
16	A	563	GLY	0	0.005	0.007	28.326	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	564	GLN	0	-0.035	-0.016	27.061	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	565	SER	0	-0.045	-0.030	24.502	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	566	ILE	0	-0.011	-0.006	26.519	0.009	0.009	0.000	0.000	0.000	0.000
20	A	567	ASN	0	0.032	0.006	22.671	0.011	0.011	0.000	0.000	0.000	0.000
21	A	568	GLY	0	0.000	0.011	26.246	0.004	0.004	0.000	0.000	0.000	0.000
22	A	569	LYS	1	0.860	0.937	28.523	0.147	0.147	0.000	0.000	0.000	0.000
23	A	570	SER	0	0.051	0.034	31.644	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	571	VAL	0	-0.003	-0.015	32.287	0.000	0.000	0.000	0.000	0.000	0.000
25	A	572	LEU	0	0.009	0.017	35.385	0.003	0.003	0.000	0.000	0.000	0.000
26	A	573	PRO	0	0.019	-0.004	37.230	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	574	ASN	0	-0.028	-0.003	38.094	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	575	ALA	0	0.013	0.020	34.531	0.000	0.000	0.000	0.000	0.000	0.000
29	A	576	THR	0	-0.007	-0.002	31.204	0.004	0.004	0.000	0.000	0.000	0.000
30	A	577	LEU	0	-0.026	0.003	28.235	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	578	ASP	-1	-0.777	-0.885	27.844	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	579	TYR	0	0.004	-0.020	22.680	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	580	VAL	0	0.017	0.015	19.802	0.004	0.004	0.000	0.000	0.000	0.000
34	A	581	ALA	0	-0.004	-0.008	17.311	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	582	LYS	1	0.787	0.884	12.319	0.528	0.528	0.000	0.000	0.000	0.000
36	A	583	GLN	0	0.080	0.065	10.950	0.013	0.013	0.000	0.000	0.000	0.000
37	A	584	ASN	0	-0.062	-0.023	8.060	0.169	0.169	0.000	0.000	0.000	0.000
38	A	585	PHE	0	0.048	0.006	6.578	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	586	SER	0	-0.040	-0.024	6.233	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	587	GLN	0	0.018	0.009	2.568	-0.601	0.541	0.586	-0.330	-1.397	0.000
41	A	588	TYR	0	-0.091	-0.079	2.485	-3.001	-1.336	4.096	-1.549	-4.211	-0.013
42	A	589	LYS	1	0.890	0.940	4.190	0.500	0.545	0.000	-0.013	-0.032	0.000
43	A	590	GLY	0	-0.011	0.006	7.324	0.120	0.120	0.000	0.000	0.000	0.000
44	A	591	ILE	0	-0.012	0.004	3.203	-0.251	0.145	0.051	-0.089	-0.357	0.000
45	A	592	LYS	1	0.869	0.918	6.855	-0.637	-0.637	0.000	0.000	0.000	0.000
46	A	593	ALA	0	0.042	0.038	7.120	0.074	0.074	0.000	0.000	0.000	0.000
47	A	594	SER	0	0.059	0.026	8.762	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	595	ALA	0	0.050	0.008	12.169	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	596	GLU	-1	-0.838	-0.906	13.444	0.092	0.092	0.000	0.000	0.000	0.000
50	A	597	ALA	0	0.036	0.019	9.217	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	598	ILE	0	-0.036	-0.028	11.010	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	599	ALA	0	-0.034	-0.016	12.337	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	600	LYS	1	0.813	0.915	12.311	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	601	GLY	0	-0.014	0.007	13.819	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	602	PHE	0	-0.027	-0.027	8.774	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	603	ALA	0	-0.017	-0.006	12.399	0.059	0.059	0.000	0.000	0.000	0.000
57	A	604	PHE	0	0.001	0.000	12.666	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	605	VAL	0	0.021	0.003	14.912	0.049	0.049	0.000	0.000	0.000	0.000
59	A	606	ASP	-1	-0.779	-0.874	17.061	-0.271	-0.271	0.000	0.000	0.000	0.000
60	A	607	GLN	0	0.029	-0.005	19.905	0.018	0.018	0.000	0.000	0.000	0.000
61	A	608	PRO	0	0.022	0.017	21.956	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	609	ASN	0	-0.003	-0.010	25.102	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	610	GLU	-1	-0.811	-0.914	27.695	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	611	ALA	0	-0.004	0.001	30.894	0.006	0.006	0.000	0.000	0.000	0.000
65	A	612	LEU	0	-0.048	-0.005	27.171	0.004	0.004	0.000	0.000	0.000	0.000
66	A	613	ALA	0	0.005	-0.002	31.046	0.002	0.002	0.000	0.000	0.000	0.000
67	A	614	GLU	-1	-0.847	-0.918	30.885	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	615	LEU	0	-0.070	-0.032	24.502	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	616	THR	0	0.003	0.002	29.086	0.006	0.006	0.000	0.000	0.000	0.000
70	A	617	VAL	0	0.001	-0.004	24.179	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	618	LYS	1	0.815	0.885	26.410	0.161	0.161	0.000	0.000	0.000	0.000
72	A	619	SER	0	-0.005	-0.011	24.550	0.003	0.003	0.000	0.000	0.000	0.000
73	A	620	ILE	0	-0.001	0.004	19.139	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	621	LYS	1	0.903	0.957	19.847	0.161	0.161	0.000	0.000	0.000	0.000
75	A	622	ALA	0	0.040	0.039	16.251	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	623	SER	0	-0.024	-0.019	13.978	0.029	0.029	0.000	0.000	0.000	0.000
77	A	624	ASN	0	-0.026	-0.032	16.723	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	625	GLY	0	0.026	0.017	18.712	0.019	0.019	0.000	0.000	0.000	0.000
79	A	626	ASP	-1	-0.819	-0.867	19.981	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	627	ASP	-1	-0.811	-0.889	21.247	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	628	VAL	0	0.004	-0.011	17.467	0.003	0.003	0.000	0.000	0.000	0.000
82	A	629	SER	0	-0.061	-0.052	20.676	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	630	SER	0	-0.011	-0.013	22.923	0.002	0.002	0.000	0.000	0.000	0.000
84	A	631	LEU	0	-0.042	-0.014	19.529	0.008	0.008	0.000	0.000	0.000	0.000
85	A	632	LEU	0	-0.020	-0.004	16.959	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	633	GLU	-1	-0.901	-0.954	20.923	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	634	MET	0	-0.044	-0.010	21.982	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	635	ARG	1	0.906	0.944	21.531	0.157	0.157	0.000	0.000	0.000	0.000
89	A	636	HIS	0	-0.003	-0.014	24.213	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	637	VAL	0	-0.021	-0.001	24.496	0.011	0.011	0.000	0.000	0.000	0.000
91	A	638	LEU	0	0.065	0.019	27.177	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	639	SER	0	0.012	-0.016	27.234	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	640	LYS	1	0.903	0.943	23.186	0.131	0.131	0.000	0.000	0.000	0.000
94	A	641	ASP	-1	-0.839	-0.885	24.903	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	642	THR	0	-0.033	-0.021	27.487	0.009	0.009	0.000	0.000	0.000	0.000
96	A	643	LEU	0	-0.004	0.015	21.712	0.002	0.002	0.000	0.000	0.000	0.000
97	A	644	ASP	-1	-0.761	-0.869	24.068	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	645	GLN	0	0.045	-0.004	24.091	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	646	LYS	1	0.858	0.927	19.725	0.098	0.098	0.000	0.000	0.000	0.000
100	A	647	LEU	0	-0.024	-0.019	19.338	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	648	GLN	0	-0.024	-0.007	19.615	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	649	SER	0	-0.056	-0.037	19.743	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	650	LEU	0	-0.017	-0.001	13.821	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	651	ILE	0	-0.012	-0.022	15.134	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	652	LYS	1	0.858	0.924	15.925	0.084	0.084	0.000	0.000	0.000	0.000
106	A	653	GLU	-1	-0.797	-0.883	15.479	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	654	ALA	0	-0.036	0.002	11.755	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	655	GLY	0	0.003	0.003	12.138	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	656	ILE	0	-0.080	-0.036	12.253	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	657	SER	0	0.003	-0.014	15.985	0.038	0.038	0.000	0.000	0.000	0.000
111	A	658	PRO	0	-0.048	-0.018	19.069	0.003	0.003	0.000	0.000	0.000	0.000
112	A	659	VAL	0	-0.020	-0.010	21.522	0.014	0.014	0.000	0.000	0.000	0.000
113	A	660	GLY	0	0.006	-0.002	24.943	0.015	0.015	0.000	0.000	0.000	0.000
114	A	661	GLU	-1	-0.854	-0.912	26.209	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	662	PHE	0	-0.083	-0.033	20.882	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	663	TYR	0	0.077	0.029	22.701	0.010	0.010	0.000	0.000	0.000	0.000
117	A	664	MET	0	-0.034	-0.020	18.103	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	665	TRP	0	0.023	0.011	18.172	0.019	0.019	0.000	0.000	0.000	0.000
119	A	666	THR	0	0.019	0.008	17.053	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	667	ALA	0	0.001	-0.001	15.527	0.022	0.022	0.000	0.000	0.000	0.000
121	A	668	LYS	1	0.842	0.916	17.582	0.127	0.127	0.000	0.000	0.000	0.000
122	A	669	ASP	-1	-0.808	-0.890	19.550	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	670	PRO	0	0.008	-0.002	14.889	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	671	GLN	0	0.049	0.021	14.789	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	672	ALA	0	0.014	0.005	16.100	0.006	0.006	0.000	0.000	0.000	0.000
126	A	673	PHE	0	0.025	0.010	12.697	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	674	TYR	0	0.041	0.004	8.481	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	675	LYS	1	0.860	0.924	12.361	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	676	ALA	0	-0.021	0.000	14.932	0.007	0.007	0.000	0.000	0.000	0.000
130	A	677	TYR	0	-0.026	-0.050	13.208	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	678	VAL	0	0.006	0.022	7.381	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	679	GLN	0	0.015	0.011	8.241	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	680	LYS	1	0.863	0.938	9.720	0.142	0.142	0.000	0.000	0.000	0.000
134	A	681	GLY	0	-0.013	0.006	8.267	0.016	0.016	0.000	0.000	0.000	0.000
135	A	682	LEU	0	-0.090	-0.041	9.138	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	683	ASP	-1	-0.724	-0.834	9.901	-0.655	-0.655	0.000	0.000	0.000	0.000
137	A	684	ILE	0	0.007	0.015	11.933	0.071	0.071	0.000	0.000	0.000	0.000
138	A	685	THR	0	-0.028	-0.022	14.636	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	686	TYR	0	-0.005	-0.020	15.258	0.043	0.043	0.000	0.000	0.000	0.000
140	A	687	ASN	0	-0.023	-0.012	19.729	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	688	LEU	0	0.011	-0.001	20.705	0.011	0.011	0.000	0.000	0.000	0.000
142	A	689	SER	0	0.025	-0.001	24.737	0.001	0.001	0.000	0.000	0.000	0.000
143	A	690	PHE	0	0.017	0.036	24.361	0.003	0.003	0.000	0.000	0.000	0.000
144	A	691	LYS	1	0.875	0.939	29.689	0.104	0.104	0.000	0.000	0.000	0.000
145	A	692	VAL	0	0.033	0.012	32.447	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	693	LYS	1	0.800	0.909	31.940	0.121	0.121	0.000	0.000	0.000	0.000
147	A	694	LYS	1	0.960	0.984	36.171	0.072	0.072	0.000	0.000	0.000	0.000
148	A	695	GLU	-1	-0.844	-0.945	38.026	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	696	PHE	0	-0.035	0.001	33.316	0.001	0.001	0.000	0.000	0.000	0.000
150	A	697	THR	0	-0.002	-0.012	37.679	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	698	LYS	1	0.963	0.994	38.323	0.081	0.081	0.000	0.000	0.000	0.000
152	A	699	GLY	0	0.029	0.027	35.224	0.001	0.001	0.000	0.000	0.000	0.000
153	A	700	GLN	0	-0.048	-0.035	29.481	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	701	ILE	0	0.056	0.039	28.214	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	702	LYS	1	0.873	0.927	25.275	0.165	0.165	0.000	0.000	0.000	0.000
156	A	703	ASN	0	-0.004	-0.002	21.521	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	704	GLY	0	0.038	0.030	19.250	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	705	VAL	0	-0.027	0.001	14.646	0.016	0.016	0.000	0.000	0.000	0.000
159	A	706	ALA	0	0.024	0.008	13.018	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	707	GLN	0	-0.039	-0.048	7.867	0.106	0.106	0.000	0.000	0.000	0.000
161	A	708	ILE	0	-0.007	0.010	9.918	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	709	ASP	-1	-0.742	-0.840	6.281	-1.039	-1.039	0.000	0.000	0.000	0.000
163	A	710	PHE	0	-0.043	-0.026	5.420	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	711	GLY	0	0.023	0.012	9.463	0.087	0.087	0.000	0.000	0.000	0.000
165	A	712	ASN	0	-0.034	-0.012	6.133	0.118	0.118	0.000	0.000	0.000	0.000
166	A	713	GLY	0	0.031	0.016	8.133	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	714	TYR	0	-0.052	-0.023	3.426	-1.021	-0.305	0.055	-0.268	-0.503	-0.002
168	A	715	THR	0	0.041	0.003	9.336	0.067	0.067	0.000	0.000	0.000	0.000
169	A	716	GLY	0	0.009	0.014	11.648	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	717	ASN	0	-0.076	-0.045	13.372	0.010	0.010	0.000	0.000	0.000	0.000
171	A	718	ILE	0	0.012	-0.005	16.530	0.008	0.008	0.000	0.000	0.000	0.000
172	A	719	VAL	0	-0.073	-0.028	20.073	0.000	0.000	0.000	0.000	0.000	0.000
173	A	720	VAL	0	-0.007	-0.021	22.942	0.006	0.006	0.000	0.000	0.000	0.000
174	A	721	ASN	0	-0.015	-0.018	26.595	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	722	ASP	-1	-0.856	-0.922	30.035	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	723	LEU	0	-0.014	0.007	33.369	0.003	0.003	0.000	0.000	0.000	0.000
177	A	724	THR	0	-0.039	-0.037	35.667	0.003	0.003	0.000	0.000	0.000	0.000
178	A	725	THR	0	0.009	-0.032	39.163	0.001	0.001	0.000	0.000	0.000	0.000
179	A	726	PRO	0	-0.053	-0.022	42.055	0.001	0.001	0.000	0.000	0.000	0.000
180	A	727	GLU	-1	-0.888	-0.931	45.126	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	728	VAL	0	-0.022	-0.020	48.240	0.000	0.000	0.000	0.000	0.000	0.000
182	A	729	HIS	1	0.805	0.862	51.444	0.052	0.052	0.000	0.000	0.000	0.000
183	A	730	LYS	1	0.754	0.895	55.351	0.040	0.040	0.000	0.000	0.000	0.000
184	A	731	ASP	-1	-0.785	-0.863	59.071	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	732	VAL	0	-0.039	-0.019	62.261	0.000	0.000	0.000	0.000	0.000	0.000
186	A	733	LEU	0	0.019	0.022	63.545	0.000	0.000	0.000	0.000	0.000	0.000
187	A	734	ASP	-1	-0.799	-0.896	67.717	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	735	LYS	1	0.802	0.886	69.171	0.030	0.030	0.000	0.000	0.000	0.000
189	A	736	GLU	-1	-0.775	-0.867	63.208	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	737	ASP	-1	-0.963	-0.978	63.300	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	738	GLY	0	-0.026	0.001	65.694	0.001	0.001	0.000	0.000	0.000	0.000
192	A	739	LYS	1	0.756	0.857	66.671	0.029	0.029	0.000	0.000	0.000	0.000
193	A	740	SER	0	0.003	-0.027	64.962	0.000	0.000	0.000	0.000	0.000	0.000
194	A	741	ILE	0	-0.039	-0.018	66.874	0.001	0.001	0.000	0.000	0.000	0.000
195	A	742	ASN	0	0.051	0.025	63.763	0.001	0.001	0.000	0.000	0.000	0.000
196	A	743	ASN	0	-0.056	-0.038	66.287	0.000	0.000	0.000	0.000	0.000	0.000
197	A	744	ASP	-1	-0.803	-0.879	70.069	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	745	THR	0	-0.073	-0.049	73.054	0.000	0.000	0.000	0.000	0.000	0.000
199	A	746	VAL	0	0.011	0.011	73.164	0.000	0.000	0.000	0.000	0.000	0.000
200	A	747	LYS	1	0.836	0.912	76.514	0.024	0.024	0.000	0.000	0.000	0.000
201	A	748	LEU	0	0.015	0.000	79.052	0.000	0.000	0.000	0.000	0.000	0.000
202	A	749	GLY	0	-0.018	-0.012	79.825	0.001	0.001	0.000	0.000	0.000	0.000
203	A	750	ASP	-1	-0.830	-0.894	76.687	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	751	GLU	-1	-0.876	-0.932	73.745	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	752	VAL	0	0.000	0.007	70.166	0.000	0.000	0.000	0.000	0.000	0.000
206	A	753	THR	0	-0.021	-0.026	65.407	0.000	0.000	0.000	0.000	0.000	0.000
207	A	754	TYR	0	-0.014	-0.019	63.549	0.000	0.000	0.000	0.000	0.000	0.000
208	A	755	LYS	1	0.790	0.896	57.538	0.043	0.043	0.000	0.000	0.000	0.000
209	A	756	LEU	0	-0.036	-0.024	57.303	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	757	GLU	-1	-0.871	-0.929	54.352	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	758	GLY	0	0.051	0.011	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	759	TRP	0	0.018	0.027	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	760	VAL	0	-0.016	-0.002	45.471	0.001	0.001	0.000	0.000	0.000	0.000
214	A	761	VAL	0	0.024	0.022	41.963	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	762	PRO	0	-0.013	0.005	39.237	0.002	0.002	0.000	0.000	0.000	0.000
216	A	763	ALA	0	0.039	0.026	39.373	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	764	ASN	0	-0.030	-0.027	32.407	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	765	ARG	1	0.864	0.944	34.445	0.078	0.078	0.000	0.000	0.000	0.000
219	A	766	GLY	0	0.000	-0.021	32.889	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	767	TYR	0	-0.011	-0.004	33.578	0.000	0.000	0.000	0.000	0.000	0.000
221	A	768	ASP	-1	-0.764	-0.850	36.612	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	769	LEU	0	-0.024	-0.011	39.779	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	770	PHE	0	0.032	0.008	41.137	0.001	0.001	0.000	0.000	0.000	0.000
224	A	771	GLU	-1	-0.840	-0.935	45.320	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	772	TYR	0	-0.005	-0.022	46.741	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	773	LYS	1	0.828	0.937	49.292	0.054	0.054	0.000	0.000	0.000	0.000
227	A	774	PHE	0	0.050	0.033	52.551	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	775	VAL	0	-0.034	-0.025	55.301	0.001	0.001	0.000	0.000	0.000	0.000
229	A	776	ASP	-1	-0.767	-0.871	57.598	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	777	HIS	0	-0.017	-0.012	58.293	0.002	0.002	0.000	0.000	0.000	0.000
231	A	778	LEU	0	0.010	0.018	63.364	0.001	0.001	0.000	0.000	0.000	0.000
232	A	779	GLN	0	0.057	0.014	66.634	0.000	0.000	0.000	0.000	0.000	0.000
233	A	780	HIS	0	0.038	0.010	69.618	0.000	0.000	0.000	0.000	0.000	0.000
234	A	781	THR	0	-0.053	-0.037	71.669	0.001	0.001	0.000	0.000	0.000	0.000
235	A	782	HIS	0	-0.048	-0.011	73.476	0.001	0.001	0.000	0.000	0.000	0.000
236	A	783	ASP	-1	-0.761	-0.846	70.429	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	784	LEU	0	-0.013	-0.010	71.788	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	785	TYR	0	0.040	0.018	65.450	0.000	0.000	0.000	0.000	0.000	0.000
239	A	786	LEU	0	-0.066	-0.022	70.513	0.001	0.001	0.000	0.000	0.000	0.000
240	A	787	LYS	1	0.890	0.937	67.286	0.033	0.033	0.000	0.000	0.000	0.000
241	A	788	ASP	-1	-0.814	-0.881	62.865	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	789	LYS	1	0.797	0.860	62.460	0.038	0.038	0.000	0.000	0.000	0.000
243	A	790	VAL	0	0.046	0.046	56.247	0.000	0.000	0.000	0.000	0.000	0.000
244	A	791	VAL	0	-0.002	-0.015	57.792	0.001	0.001	0.000	0.000	0.000	0.000
245	A	792	ALA	0	0.036	0.025	53.298	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	793	LYS	1	0.843	0.922	51.036	0.054	0.054	0.000	0.000	0.000	0.000
247	A	794	VAL	0	-0.048	-0.032	47.908	0.000	0.000	0.000	0.000	0.000	0.000
248	A	795	ALA	0	0.002	0.003	49.377	0.001	0.001	0.000	0.000	0.000	0.000
249	A	796	ILE	0	-0.020	-0.002	47.644	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	797	THR	0	-0.012	-0.004	44.637	0.002	0.002	0.000	0.000	0.000	0.000
251	A	798	LEU	0	0.008	0.008	45.116	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	799	LYS	1	0.780	0.853	39.787	0.080	0.080	0.000	0.000	0.000	0.000
253	A	800	ASP	-1	-0.828	-0.875	42.734	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	801	GLY	0	-0.012	0.001	45.439	0.000	0.000	0.000	0.000	0.000	0.000
255	A	802	THR	0	-0.062	-0.053	46.160	0.002	0.002	0.000	0.000	0.000	0.000
256	A	803	VAL	0	-0.031	-0.017	48.418	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	804	ILE	0	0.010	0.005	50.452	0.003	0.003	0.000	0.000	0.000	0.000
258	A	805	PRO	0	0.017	0.002	52.128	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	806	LYS	1	0.917	0.969	53.225	0.050	0.050	0.000	0.000	0.000	0.000
260	A	807	GLY	0	0.006	0.003	54.667	0.001	0.001	0.000	0.000	0.000	0.000
261	A	808	THR	0	-0.051	-0.033	56.037	0.002	0.002	0.000	0.000	0.000	0.000
262	A	809	ASN	0	0.021	0.001	57.645	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	810	LEU	0	-0.013	-0.010	53.422	0.000	0.000	0.000	0.000	0.000	0.000
264	A	811	VAL	0	0.049	0.028	57.180	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	812	GLN	0	0.018	0.013	57.414	0.000	0.000	0.000	0.000	0.000	0.000
266	A	813	TYR	0	-0.021	-0.006	53.558	0.000	0.000	0.000	0.000	0.000	0.000
267	A	814	THR	0	-0.025	-0.008	54.311	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	815	GLU	-1	-0.867	-0.917	56.622	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	816	THR	0	-0.013	-0.024	58.528	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	817	VAL	0	-0.033	-0.009	60.487	0.001	0.001	0.000	0.000	0.000	0.000
271	A	818	TYR	0	0.017	-0.013	63.040	0.000	0.000	0.000	0.000	0.000	0.000
272	A	819	ASN	0	-0.008	0.004	65.708	0.002	0.002	0.000	0.000	0.000	0.000
273	A	820	LYS	1	0.922	0.948	67.758	0.029	0.029	0.000	0.000	0.000	0.000
274	A	821	GLU	-1	-0.882	-0.927	70.676	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	822	THR	0	-0.074	-0.052	66.892	0.000	0.000	0.000	0.000	0.000	0.000
276	A	823	GLY	0	0.032	0.037	67.255	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	824	ARG	1	0.821	0.896	57.648	0.041	0.041	0.000	0.000	0.000	0.000
278	A	825	TYR	0	-0.037	-0.058	60.131	0.001	0.001	0.000	0.000	0.000	0.000
279	A	826	GLU	-1	-0.817	-0.894	55.678	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	827	LEU	0	-0.002	0.030	56.424	0.001	0.001	0.000	0.000	0.000	0.000
281	A	828	ALA	0	0.013	-0.014	53.588	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	829	PHE	0	-0.016	-0.019	51.086	0.001	0.001	0.000	0.000	0.000	0.000
283	A	830	LYS	1	0.818	0.907	51.866	0.042	0.042	0.000	0.000	0.000	0.000
284	A	831	ALA	0	0.036	0.008	47.905	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	832	ASP	-1	-0.868	-0.936	47.497	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	833	PHE	0	0.033	0.027	48.160	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	834	LEU	0	-0.041	-0.022	46.250	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	835	ALA	0	0.020	0.016	43.659	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	836	GLN	0	-0.019	-0.022	43.326	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	837	VAL	0	-0.003	0.016	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	838	SER	0	0.009	-0.004	40.491	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	839	ARG	1	0.795	0.856	33.699	0.107	0.107	0.000	0.000	0.000	0.000
293	A	840	SER	0	-0.045	-0.016	38.229	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	841	SER	0	0.001	0.001	39.157	0.002	0.002	0.000	0.000	0.000	0.000
295	A	842	ALA	0	0.001	0.007	42.343	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	843	PHE	0	0.025	0.007	44.129	0.002	0.002	0.000	0.000	0.000	0.000
297	A	844	GLY	0	0.041	0.015	46.702	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	845	ALA	0	-0.018	-0.011	49.633	0.001	0.001	0.000	0.000	0.000	0.000
299	A	846	ASP	-1	-0.772	-0.867	53.371	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	847	ASP	-1	-0.772	-0.888	56.362	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	848	PHE	0	0.030	0.011	59.363	0.000	0.000	0.000	0.000	0.000	0.000
302	A	849	ILE	0	-0.001	0.018	61.717	0.001	0.001	0.000	0.000	0.000	0.000
303	A	850	VAL	0	-0.019	-0.007	64.965	0.000	0.000	0.000	0.000	0.000	0.000
304	A	851	VAL	0	0.002	-0.008	68.516	0.000	0.000	0.000	0.000	0.000	0.000
305	A	852	LYS	1	0.840	0.907	71.276	0.025	0.025	0.000	0.000	0.000	0.000
306	A	853	ARG	1	0.854	0.902	71.630	0.028	0.028	0.000	0.000	0.000	0.000
307	A	854	ILE	0	-0.006	-0.004	76.240	0.001	0.001	0.000	0.000	0.000	0.000
308	A	855	LYS	1	0.875	0.947	77.704	0.025	0.025	0.000	0.000	0.000	0.000
309	A	856	ALA	0	0.040	0.014	77.983	0.000	0.000	0.000	0.000	0.000	0.000
310	A	857	GLY	0	-0.045	-0.038	77.148	0.000	0.000	0.000	0.000	0.000	0.000
311	A	858	ASP	-1	-0.772	-0.845	72.317	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	859	VAL	0	-0.071	-0.034	70.458	0.000	0.000	0.000	0.000	0.000	0.000
313	A	860	TYR	0	-0.019	-0.020	66.467	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	861	ASN	0	-0.043	-0.027	63.736	0.000	0.000	0.000	0.000	0.000	0.000
315	A	862	THR	0	0.018	-0.027	58.517	0.000	0.000	0.000	0.000	0.000	0.000
316	A	863	ALA	0	-0.009	0.007	57.596	0.001	0.001	0.000	0.000	0.000	0.000
317	A	864	ASP	-1	-0.849	-0.929	54.067	-0.048	-0.048	0.000	0.000	0.000	0.000
318	A	865	PHE	0	0.013	-0.007	47.812	0.001	0.001	0.000	0.000	0.000	0.000
319	A	866	PHE	0	-0.001	-0.008	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	867	VAL	0	0.020	0.018	44.191	0.001	0.001	0.000	0.000	0.000	0.000
321	A	868	ASN	0	0.023	0.002	40.621	0.000	0.000	0.000	0.000	0.000	0.000
322	A	869	GLY	0	0.051	0.032	43.271	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	870	ASN	0	-0.102	-0.070	41.317	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	871	LYS	1	0.852	0.940	45.061	0.051	0.051	0.000	0.000	0.000	0.000
325	A	872	VAL	0	-0.040	-0.015	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	873	LYS	1	0.911	0.948	49.911	0.047	0.047	0.000	0.000	0.000	0.000
327	A	874	THR	0	-0.002	0.009	53.037	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	875	GLU	-1	-0.746	-0.859	55.620	-0.047	-0.047	0.000	0.000	0.000	0.000
329	A	876	THR	0	-0.035	-0.005	58.090	0.000	0.000	0.000	0.000	0.000	0.000
330	A	877	VAL	0	-0.037	0.001	61.456	0.000	0.000	0.000	0.000	0.000	0.000
331	A	878	VAL	0	0.038	0.004	64.298	0.000	0.000	0.000	0.000	0.000	0.000
332	A	879	THR	0	0.003	0.036	68.106	0.000	0.000	0.000	0.000	0.000	0.000
333	A	880	HIS	0	-0.016	-0.019	71.455	0.000	0.000	0.000	0.000	0.000	0.000
334	A	881	THR	0	-0.020	-0.007	74.988	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:-5:VAL)