FMO DATABASE

FMODB ID: QY59Y

Calculation Name: 4AKT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKT

Chain ID: A

ChEMBL ID:

UniProt ID: Q52QJ1

Base Structure: X-ray

Registration Date: 2023-06-26

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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4918032.240655
FMO2-HF: Nuclear repulsion	4791746.625239
FMO2-HF: Total energy	-126285.615416
FMO2-MP2: Total energy	-126646.781707

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:515:VAL)

Summations of interaction energy for fragment #1(A:515: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.
-1.4	1.467	0.16	-1.135	-1.893	-0.003

Interaction energy analysis for fragmet #1(A:515:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.037

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	517	LEU	0	-0.062	-0.042	3.181	-2.039	0.315	0.162	-0.945	-1.571	-0.003
4	A	518	HIS	1	0.811	0.888	4.448	1.420	1.537	-0.001	-0.011	-0.105	0.000
5	A	519	PRO	0	-0.017	0.001	5.294	0.207	0.207	0.000	0.000	0.000	0.000
6	A	520	HIS	0	0.055	0.018	7.633	0.111	0.111	0.000	0.000	0.000	0.000
7	A	521	ASP	-1	-0.813	-0.870	11.034	0.161	0.161	0.000	0.000	0.000	0.000
8	A	522	LEU	0	-0.011	-0.015	13.224	0.052	0.052	0.000	0.000	0.000	0.000
9	A	523	ASP	-1	-0.781	-0.906	7.928	0.187	0.187	0.000	0.000	0.000	0.000
10	A	524	GLU	-1	-0.991	-0.996	8.866	1.148	1.148	0.000	0.000	0.000	0.000
11	A	525	ARG	1	0.755	0.874	11.226	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	526	ILE	0	-0.027	-0.008	12.743	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	527	PRO	0	0.044	0.017	10.902	0.074	0.074	0.000	0.000	0.000	0.000
14	A	528	GLY	0	0.003	-0.012	9.265	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	529	LEU	0	0.011	0.020	9.996	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	530	ALA	0	0.053	0.027	5.197	-0.146	-0.099	-0.001	-0.009	-0.037	0.000
17	A	531	ASP	-1	-0.987	-0.985	6.301	-0.390	-0.390	0.000	0.000	0.000	0.000
18	A	532	LEU	0	0.009	-0.007	7.161	-0.316	-0.316	0.000	0.000	0.000	0.000
19	A	533	HIS	0	0.007	-0.018	9.134	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	534	ASN	0	-0.068	-0.030	3.485	-0.383	-0.034	0.000	-0.170	-0.180	0.000
21	A	535	GLN	0	-0.074	-0.033	7.996	0.099	0.099	0.000	0.000	0.000	0.000
22	A	536	THR	0	-0.057	-0.054	11.323	0.059	0.059	0.000	0.000	0.000	0.000
23	A	537	LEU	0	0.059	0.032	11.340	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	538	GLY	0	0.056	0.007	14.876	0.041	0.041	0.000	0.000	0.000	0.000
25	A	539	ASP	-1	-0.857	-0.918	18.523	-0.204	-0.204	0.000	0.000	0.000	0.000
26	A	540	PRO	0	0.055	0.026	21.339	0.020	0.020	0.000	0.000	0.000	0.000
27	A	541	GLN	0	-0.133	-0.084	24.622	0.025	0.025	0.000	0.000	0.000	0.000
28	A	542	ILE	0	-0.079	-0.030	22.863	0.015	0.015	0.000	0.000	0.000	0.000
29	A	543	THR	0	0.049	0.033	25.223	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	544	ILE	0	-0.020	-0.018	23.135	0.011	0.011	0.000	0.000	0.000	0.000
31	A	545	VAL	0	0.004	0.003	27.812	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	546	ILE	0	-0.034	-0.022	26.745	0.006	0.006	0.000	0.000	0.000	0.000
33	A	547	ILE	0	-0.027	-0.009	31.230	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	548	ASP	-1	-0.779	-0.922	31.387	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	549	GLY	0	0.015	0.002	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	550	ASP	-1	-0.852	-0.942	34.662	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	551	PRO	0	-0.030	-0.003	29.954	0.001	0.001	0.000	0.000	0.000	0.000
38	A	552	ASP	-1	-0.772	-0.886	30.971	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	553	TYR	0	-0.030	-0.061	29.432	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	554	THR	0	-0.100	-0.068	29.746	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	555	LEU	0	0.003	0.020	26.489	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	556	SER	0	-0.031	-0.069	23.335	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	557	CYS	0	-0.046	-0.017	21.415	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	558	PHE	0	-0.015	-0.023	22.159	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	559	GLU	-1	-0.903	-0.940	23.584	-0.117	-0.117	0.000	0.000	0.000	0.000
46	A	560	GLY	0	-0.060	-0.034	22.789	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	561	ALA	0	0.003	0.016	22.823	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	562	GLU	-1	-0.882	-0.936	23.709	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	563	VAL	0	-0.004	0.006	25.547	0.007	0.007	0.000	0.000	0.000	0.000
50	A	564	SER	0	-0.048	-0.030	28.088	0.003	0.003	0.000	0.000	0.000	0.000
51	A	565	LYS	1	0.806	0.886	31.890	0.047	0.047	0.000	0.000	0.000	0.000
52	A	566	VAL	0	-0.026	-0.015	34.832	0.000	0.000	0.000	0.000	0.000	0.000
53	A	567	PHE	0	0.043	0.014	37.817	0.002	0.002	0.000	0.000	0.000	0.000
54	A	568	PRO	0	0.005	0.000	39.908	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	569	TYR	0	-0.002	-0.004	42.602	0.002	0.002	0.000	0.000	0.000	0.000
56	A	570	TRP	0	-0.106	-0.053	42.612	0.000	0.000	0.000	0.000	0.000	0.000
57	A	571	HIS	0	-0.007	-0.008	42.921	0.002	0.002	0.000	0.000	0.000	0.000
58	A	572	GLU	-1	-0.920	-0.958	46.671	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	573	PRO	0	-0.057	-0.024	44.485	0.001	0.001	0.000	0.000	0.000	0.000
60	A	574	ALA	0	0.041	0.019	44.269	0.001	0.001	0.000	0.000	0.000	0.000
61	A	575	GLU	-1	-0.957	-0.974	44.872	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	576	PRO	0	-0.021	-0.022	42.576	0.000	0.000	0.000	0.000	0.000	0.000
63	A	577	ILE	0	-0.007	0.016	40.513	0.001	0.001	0.000	0.000	0.000	0.000
64	A	578	THR	0	-0.015	-0.030	40.931	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	579	PRO	0	-0.001	-0.014	38.094	0.001	0.001	0.000	0.000	0.000	0.000
66	A	580	GLU	-1	-0.892	-0.954	39.094	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	581	ASP	-1	-0.783	-0.850	41.551	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	582	TYR	0	0.028	0.004	36.084	0.003	0.003	0.000	0.000	0.000	0.000
69	A	583	ALA	0	0.027	0.016	37.061	0.002	0.002	0.000	0.000	0.000	0.000
70	A	584	ALA	0	-0.020	-0.004	38.102	0.003	0.003	0.000	0.000	0.000	0.000
71	A	585	PHE	0	0.002	-0.012	34.587	0.004	0.004	0.000	0.000	0.000	0.000
72	A	586	GLN	0	-0.055	-0.031	32.694	0.003	0.003	0.000	0.000	0.000	0.000
73	A	587	SER	0	0.026	0.010	35.458	0.003	0.003	0.000	0.000	0.000	0.000
74	A	588	ILE	0	-0.050	-0.026	37.629	0.004	0.004	0.000	0.000	0.000	0.000
75	A	589	ARG	1	0.724	0.822	30.918	0.002	0.002	0.000	0.000	0.000	0.000
76	A	590	ASP	-1	-0.870	-0.938	32.281	0.007	0.007	0.000	0.000	0.000	0.000
77	A	591	GLN	0	-0.088	-0.039	34.213	0.001	0.001	0.000	0.000	0.000	0.000
78	A	592	GLY	0	-0.002	0.010	34.961	0.002	0.002	0.000	0.000	0.000	0.000
79	A	593	LEU	0	-0.020	-0.007	35.912	0.004	0.004	0.000	0.000	0.000	0.000
80	A	594	LYS	1	0.897	0.936	35.930	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	595	GLY	0	0.017	0.004	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	596	LYS	1	0.867	0.914	41.587	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	597	GLU	-1	-0.907	-0.941	42.690	0.023	0.023	0.000	0.000	0.000	0.000
84	A	598	LYS	1	0.937	0.982	36.222	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	599	GLU	-1	-0.830	-0.910	41.975	0.009	0.009	0.000	0.000	0.000	0.000
86	A	600	GLU	-1	-0.883	-0.943	44.219	0.014	0.014	0.000	0.000	0.000	0.000
87	A	601	ALA	0	-0.032	-0.013	43.541	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	602	LEU	0	-0.002	-0.005	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	603	GLU	-1	-0.860	-0.922	44.524	0.004	0.004	0.000	0.000	0.000	0.000
90	A	604	ALA	0	-0.083	-0.039	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	605	VAL	0	-0.085	-0.044	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	606	ILE	0	-0.017	0.002	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	607	PRO	0	0.010	0.018	45.637	0.000	0.000	0.000	0.000	0.000	0.000
94	A	608	ASP	-1	-0.935	-0.971	47.604	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	609	THR	0	-0.041	-0.045	43.446	0.000	0.000	0.000	0.000	0.000	0.000
96	A	610	LYS	1	0.810	0.893	41.913	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	611	ASP	-1	-0.882	-0.947	40.685	0.004	0.004	0.000	0.000	0.000	0.000
98	A	612	ARG	1	0.809	0.860	40.154	0.015	0.015	0.000	0.000	0.000	0.000
99	A	613	ILE	0	0.005	0.012	37.301	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	614	VAL	0	-0.036	-0.013	36.057	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	615	LEU	0	-0.008	-0.006	35.122	0.000	0.000	0.000	0.000	0.000	0.000
102	A	616	ASN	0	0.041	0.013	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	617	ASP	-1	-0.776	-0.855	32.092	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	618	ALA	0	0.008	0.006	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	619	ALA	0	0.036	0.031	29.674	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	620	CYS	0	-0.050	0.015	28.698	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	621	HIS	0	0.009	0.048	24.105	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	622	VAL	0	0.023	0.015	24.905	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	623	THR	0	-0.012	-0.020	24.935	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	624	SER	0	-0.015	-0.021	22.682	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	625	THR	0	0.021	-0.009	20.409	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	626	ILE	0	-0.070	-0.026	20.048	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	627	VAL	0	-0.037	-0.020	20.204	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	628	GLY	0	0.039	0.032	20.164	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	629	GLN	0	-0.031	-0.024	17.975	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	630	GLU	-1	-0.788	-0.868	10.096	-0.690	-0.690	0.000	0.000	0.000	0.000
117	A	631	HIS	0	-0.120	-0.070	11.073	0.049	0.049	0.000	0.000	0.000	0.000
118	A	632	SER	0	-0.004	0.009	15.584	0.034	0.034	0.000	0.000	0.000	0.000
119	A	633	PRO	0	-0.020	-0.016	17.887	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	634	VAL	0	-0.039	-0.023	19.026	0.019	0.019	0.000	0.000	0.000	0.000
121	A	635	PHE	0	-0.013	0.013	10.452	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	636	GLY	0	0.037	0.018	16.267	0.033	0.033	0.000	0.000	0.000	0.000
123	A	637	ILE	0	-0.081	-0.039	15.346	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	638	ALA	0	0.007	-0.007	15.764	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	639	PRO	0	-0.003	0.007	15.419	0.009	0.009	0.000	0.000	0.000	0.000
126	A	640	ASN	0	-0.025	-0.022	17.416	0.004	0.004	0.000	0.000	0.000	0.000
127	A	641	CYS	0	-0.101	0.004	19.270	0.007	0.007	0.000	0.000	0.000	0.000
128	A	642	ARG	1	0.867	0.947	22.017	0.082	0.082	0.000	0.000	0.000	0.000
129	A	643	VAL	0	-0.004	-0.010	24.764	0.011	0.011	0.000	0.000	0.000	0.000
130	A	644	ILE	0	-0.012	0.001	27.542	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	645	ASN	0	0.029	0.027	29.782	0.000	0.000	0.000	0.000	0.000	0.000
132	A	646	MET	0	-0.032	-0.004	32.447	0.000	0.000	0.000	0.000	0.000	0.000
133	A	647	PRO	0	0.005	0.013	35.511	0.005	0.005	0.000	0.000	0.000	0.000
134	A	648	GLN	0	-0.036	-0.029	37.324	0.002	0.002	0.000	0.000	0.000	0.000
135	A	649	ASP	-1	-0.802	-0.864	38.985	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	650	ALA	0	-0.072	-0.024	40.896	0.002	0.002	0.000	0.000	0.000	0.000
137	A	658	ASP	-1	-0.856	-0.942	47.583	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	659	VAL	0	0.076	0.056	42.060	0.000	0.000	0.000	0.000	0.000	0.000
139	A	660	MET	0	0.021	0.031	40.255	0.000	0.000	0.000	0.000	0.000	0.000
140	A	661	SER	0	-0.056	-0.047	42.927	0.003	0.003	0.000	0.000	0.000	0.000
141	A	662	PRO	0	0.006	-0.008	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	663	LEU	0	0.033	0.025	44.448	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	664	ASN	0	-0.001	-0.008	44.544	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	665	LEU	0	0.031	0.020	37.660	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	666	ALA	0	0.014	0.002	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	667	ARG	1	0.890	0.953	42.242	0.008	0.008	0.000	0.000	0.000	0.000
147	A	668	ALA	0	0.027	0.015	39.138	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	669	ILE	0	0.010	-0.006	36.893	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	670	ASP	-1	-0.835	-0.905	38.419	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	671	LEU	0	-0.024	-0.015	39.554	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	672	ALA	0	0.014	-0.001	35.012	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	673	LEU	0	-0.009	-0.015	35.607	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	674	GLU	-1	-0.967	-0.969	37.321	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	675	LEU	0	-0.079	-0.045	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	676	GLY	0	-0.025	-0.002	34.409	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	677	ALA	0	-0.029	-0.014	31.532	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	678	ASN	0	0.020	0.013	27.524	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	679	ILE	0	-0.035	-0.023	24.174	0.009	0.009	0.000	0.000	0.000	0.000
159	A	680	ILE	0	0.021	0.015	28.797	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	681	HIS	0	-0.016	-0.023	27.278	0.007	0.007	0.000	0.000	0.000	0.000
161	A	682	CYS	0	-0.039	-0.022	30.120	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	683	ALA	0	0.052	0.037	31.373	0.006	0.006	0.000	0.000	0.000	0.000
163	A	684	PHE	0	-0.035	-0.017	32.380	0.005	0.005	0.000	0.000	0.000	0.000
164	A	685	CYS	0	0.023	0.015	35.630	0.000	0.000	0.000	0.000	0.000	0.000
165	A	686	ARG	1	0.889	0.954	37.753	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	687	PRO	0	0.016	-0.002	41.344	0.002	0.002	0.000	0.000	0.000	0.000
167	A	688	THR	0	-0.013	0.004	41.706	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	689	GLN	0	-0.009	-0.029	43.145	0.001	0.001	0.000	0.000	0.000	0.000
169	A	690	THR	0	-0.015	0.000	44.565	0.001	0.001	0.000	0.000	0.000	0.000
170	A	691	SER	0	0.020	-0.012	40.783	0.001	0.001	0.000	0.000	0.000	0.000
171	A	692	GLU	-1	-0.961	-0.963	42.624	0.016	0.016	0.000	0.000	0.000	0.000
172	A	693	GLY	0	0.048	-0.005	44.489	0.001	0.001	0.000	0.000	0.000	0.000
173	A	694	GLU	-1	-0.934	-0.969	45.464	0.005	0.005	0.000	0.000	0.000	0.000
174	A	695	GLU	-1	-0.815	-0.909	45.953	0.008	0.008	0.000	0.000	0.000	0.000
175	A	696	ILE	0	-0.031	-0.013	46.188	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	697	LEU	0	0.016	0.010	39.963	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	698	VAL	0	-0.004	0.007	41.657	0.000	0.000	0.000	0.000	0.000	0.000
178	A	699	GLN	0	-0.055	-0.052	41.770	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	700	ALA	0	0.026	0.025	40.784	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	701	ILE	0	0.003	-0.003	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	702	LYS	1	0.806	0.892	37.445	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	703	LYS	1	0.861	0.915	38.806	0.012	0.012	0.000	0.000	0.000	0.000
183	A	704	CYS	0	-0.004	0.023	34.576	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	705	GLN	0	-0.005	-0.004	33.362	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	706	ASP	-1	-0.886	-0.930	35.489	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	707	ASN	0	-0.112	-0.066	36.757	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	708	ASN	0	-0.069	-0.036	30.184	0.000	0.000	0.000	0.000	0.000	0.000
188	A	709	VAL	0	0.014	0.020	31.078	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	710	LEU	0	-0.018	-0.006	26.047	0.006	0.006	0.000	0.000	0.000	0.000
190	A	711	ILE	0	0.026	0.006	30.023	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	712	VAL	0	-0.020	-0.011	26.070	0.007	0.007	0.000	0.000	0.000	0.000
192	A	713	SER	0	0.024	0.017	29.371	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	714	PRO	0	0.010	0.009	29.865	0.008	0.008	0.000	0.000	0.000	0.000
194	A	715	THR	0	-0.024	-0.031	30.811	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	716	GLY	0	0.038	0.011	32.451	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	717	ASN	0	-0.036	-0.007	31.796	0.012	0.012	0.000	0.000	0.000	0.000
197	A	718	ASN	0	0.040	0.022	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	719	SER	0	0.047	0.007	36.300	0.000	0.000	0.000	0.000	0.000	0.000
199	A	720	ASN	0	-0.050	-0.019	37.400	0.002	0.002	0.000	0.000	0.000	0.000
200	A	721	GLU	-1	-0.933	-0.949	39.380	0.038	0.038	0.000	0.000	0.000	0.000
201	A	722	SER	0	-0.066	-0.023	40.857	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	723	TRP	0	-0.057	-0.027	38.173	0.002	0.002	0.000	0.000	0.000	0.000
203	A	725	LEU	0	-0.029	0.011	37.804	0.001	0.001	0.000	0.000	0.000	0.000
204	A	726	PRO	0	0.059	0.000	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	727	ALA	0	0.031	0.024	33.680	0.001	0.001	0.000	0.000	0.000	0.000
206	A	728	VAL	0	-0.025	-0.003	35.174	0.003	0.003	0.000	0.000	0.000	0.000
207	A	729	LEU	0	-0.015	-0.013	37.816	0.000	0.000	0.000	0.000	0.000	0.000
208	A	730	PRO	0	-0.035	-0.031	36.583	0.001	0.001	0.000	0.000	0.000	0.000
209	A	731	GLY	0	0.013	0.013	34.374	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	732	THR	0	-0.048	-0.017	32.869	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	733	LEU	0	-0.009	0.002	24.877	0.005	0.005	0.000	0.000	0.000	0.000
212	A	734	ALA	0	0.024	0.020	29.475	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	735	VAL	0	-0.034	-0.015	24.953	0.008	0.008	0.000	0.000	0.000	0.000
214	A	736	GLY	0	0.064	0.033	27.265	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	737	ALA	0	-0.014	-0.019	25.568	0.007	0.007	0.000	0.000	0.000	0.000
216	A	738	ALA	0	0.023	0.019	21.879	0.001	0.001	0.000	0.000	0.000	0.000
217	A	739	LYS	1	0.846	0.873	23.233	-0.147	-0.147	0.000	0.000	0.000	0.000
218	A	740	VAL	0	-0.036	-0.028	18.778	0.017	0.017	0.000	0.000	0.000	0.000
219	A	741	ASP	-1	-0.820	-0.884	19.097	0.202	0.202	0.000	0.000	0.000	0.000
220	A	742	GLY	0	0.017	0.013	20.895	0.017	0.017	0.000	0.000	0.000	0.000
221	A	743	THR	0	-0.044	-0.036	21.461	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	744	PRO	0	0.020	0.010	25.292	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	745	CYS	0	-0.019	-0.004	27.209	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	746	HIS	0	0.030	0.009	29.207	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	747	PHE	0	0.014	0.011	28.802	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	748	SER	0	0.011	0.012	29.970	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	749	ASN	0	-0.040	-0.019	32.031	0.004	0.004	0.000	0.000	0.000	0.000
228	A	750	TRP	0	0.014	0.003	32.780	0.005	0.005	0.000	0.000	0.000	0.000
229	A	751	GLY	0	0.096	0.064	34.452	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	752	GLY	0	0.000	-0.010	36.796	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	753	ASN	0	-0.015	-0.032	36.655	0.005	0.005	0.000	0.000	0.000	0.000
232	A	754	ASN	0	0.019	0.023	33.515	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	755	THR	0	-0.013	-0.023	32.116	0.004	0.004	0.000	0.000	0.000	0.000
234	A	756	LYS	1	0.833	0.923	31.993	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	757	GLU	-1	-0.817	-0.899	31.291	0.039	0.039	0.000	0.000	0.000	0.000
236	A	758	GLY	0	0.068	0.047	29.368	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	759	ILE	0	-0.033	-0.026	22.467	0.008	0.008	0.000	0.000	0.000	0.000
238	A	760	LEU	0	-0.002	0.011	24.118	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	761	ALA	0	0.041	0.012	20.704	0.020	0.020	0.000	0.000	0.000	0.000
240	A	762	PRO	0	-0.025	-0.012	17.410	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	763	GLY	0	0.036	0.017	20.692	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	764	GLU	-1	-0.824	-0.881	23.412	0.116	0.116	0.000	0.000	0.000	0.000
243	A	765	GLU	-1	-0.847	-0.930	22.086	0.078	0.078	0.000	0.000	0.000	0.000
244	A	766	ILE	0	-0.025	0.005	19.823	0.010	0.010	0.000	0.000	0.000	0.000
245	A	767	LEU	0	0.011	-0.001	18.347	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	768	GLY	0	0.033	0.014	20.993	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	769	ALA	0	0.004	-0.002	23.190	0.001	0.001	0.000	0.000	0.000	0.000
248	A	770	GLN	0	0.015	0.000	25.590	0.013	0.013	0.000	0.000	0.000	0.000
249	A	771	PRO	0	0.038	0.013	29.363	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	772	CYS	0	-0.062	-0.027	32.082	0.004	0.004	0.000	0.000	0.000	0.000
251	A	773	THR	0	-0.018	-0.001	29.523	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	774	GLU	-1	-0.762	-0.842	25.038	-0.090	-0.090	0.000	0.000	0.000	0.000
253	A	775	GLU	-1	-0.996	-0.987	25.088	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	776	PRO	0	-0.006	0.009	21.808	0.005	0.005	0.000	0.000	0.000	0.000
255	A	777	VAL	0	0.007	-0.006	24.678	0.008	0.008	0.000	0.000	0.000	0.000
256	A	778	ARG	1	0.728	0.827	17.622	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	779	LEU	0	0.014	0.010	24.562	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	780	THR	0	-0.012	-0.021	25.268	0.013	0.013	0.000	0.000	0.000	0.000
259	A	781	GLY	0	-0.003	-0.012	26.957	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	782	THR	0	-0.019	-0.031	27.029	0.001	0.001	0.000	0.000	0.000	0.000
261	A	783	SER	0	-0.019	-0.022	27.540	0.002	0.002	0.000	0.000	0.000	0.000
262	A	784	MET	0	0.016	0.033	24.442	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	785	ALA	0	0.044	0.021	22.877	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	786	ALA	0	-0.002	-0.004	23.384	0.000	0.000	0.000	0.000	0.000	0.000
265	A	787	PRO	0	0.024	0.028	23.430	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	788	VAL	0	0.040	0.031	18.108	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	789	MET	0	0.010	0.008	20.043	0.004	0.004	0.000	0.000	0.000	0.000
268	A	790	THR	0	-0.019	-0.005	22.156	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	791	GLY	0	0.066	0.033	19.828	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	792	ILE	0	0.004	-0.008	16.523	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	793	SER	0	-0.032	-0.036	18.515	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	794	ALA	0	0.035	0.019	21.029	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	795	LEU	0	0.001	0.022	14.339	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	796	LEU	0	-0.022	-0.011	16.350	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	797	MET	0	-0.015	-0.012	18.637	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	798	SER	0	0.030	0.001	18.723	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	799	LEU	0	-0.009	0.000	14.281	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	800	GLN	0	-0.018	-0.012	18.119	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	801	VAL	0	0.047	0.038	21.473	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	802	GLN	0	0.006	0.012	15.623	0.019	0.019	0.000	0.000	0.000	0.000
281	A	803	GLN	0	-0.042	-0.011	15.928	0.011	0.011	0.000	0.000	0.000	0.000
282	A	804	GLY	0	-0.022	-0.013	20.594	0.015	0.015	0.000	0.000	0.000	0.000
283	A	805	LYS	1	0.808	0.916	20.176	0.088	0.088	0.000	0.000	0.000	0.000
284	A	806	PRO	0	-0.014	-0.020	25.086	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	807	VAL	0	0.057	0.037	25.666	0.002	0.002	0.000	0.000	0.000	0.000
286	A	808	ASP	-1	-0.904	-0.942	25.961	0.001	0.001	0.000	0.000	0.000	0.000
287	A	809	ALA	0	0.108	0.041	26.209	0.005	0.005	0.000	0.000	0.000	0.000
288	A	810	GLU	-1	-0.767	-0.842	27.463	0.032	0.032	0.000	0.000	0.000	0.000
289	A	811	ALA	0	-0.038	-0.016	25.796	0.011	0.011	0.000	0.000	0.000	0.000
290	A	812	VAL	0	0.000	-0.004	21.831	0.014	0.014	0.000	0.000	0.000	0.000
291	A	813	ARG	1	0.743	0.832	23.812	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	814	THR	0	-0.039	-0.042	26.098	0.015	0.015	0.000	0.000	0.000	0.000
293	A	815	ALA	0	-0.023	-0.010	22.037	0.012	0.012	0.000	0.000	0.000	0.000
294	A	816	LEU	0	0.021	0.021	19.548	0.022	0.022	0.000	0.000	0.000	0.000
295	A	817	LEU	0	0.036	0.022	22.684	0.017	0.017	0.000	0.000	0.000	0.000
296	A	818	LYS	1	0.815	0.911	25.464	-0.052	-0.052	0.000	0.000	0.000	0.000
297	A	819	THR	0	-0.093	-0.049	20.748	0.012	0.012	0.000	0.000	0.000	0.000
298	A	820	ALA	0	0.001	0.025	21.362	0.030	0.030	0.000	0.000	0.000	0.000
299	A	821	ILE	0	-0.012	-0.004	18.092	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	822	PRO	0	-0.015	-0.006	22.648	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	823	CYS	0	-0.090	-0.043	25.293	0.019	0.019	0.000	0.000	0.000	0.000
302	A	824	ASP	-1	-0.817	-0.908	26.290	0.156	0.156	0.000	0.000	0.000	0.000
303	A	825	PRO	0	0.006	-0.009	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	826	GLU	-1	-1.012	-0.992	30.886	0.116	0.116	0.000	0.000	0.000	0.000
305	A	827	VAL	0	-0.090	-0.040	26.011	0.002	0.002	0.000	0.000	0.000	0.000
306	A	828	VAL	0	-0.061	-0.044	27.598	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	829	GLU	-1	-0.955	-0.975	30.621	0.079	0.079	0.000	0.000	0.000	0.000
308	A	830	GLU	-1	-0.891	-0.937	33.508	0.077	0.077	0.000	0.000	0.000	0.000
309	A	831	PRO	0	0.037	0.003	30.732	0.002	0.002	0.000	0.000	0.000	0.000
310	A	832	GLU	-1	-0.823	-0.896	30.667	0.073	0.073	0.000	0.000	0.000	0.000
311	A	833	ARG	1	0.883	0.931	31.286	-0.082	-0.082	0.000	0.000	0.000	0.000
312	A	835	LEU	0	-0.034	-0.011	27.365	0.004	0.004	0.000	0.000	0.000	0.000
313	A	836	ARG	1	0.791	0.893	27.268	-0.079	-0.079	0.000	0.000	0.000	0.000
314	A	837	GLY	0	-0.004	0.006	24.945	0.006	0.006	0.000	0.000	0.000	0.000
315	A	838	PHE	0	-0.005	-0.004	17.070	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	839	VAL	0	0.024	0.006	17.966	0.007	0.007	0.000	0.000	0.000	0.000
317	A	840	ASN	0	-0.004	-0.010	16.776	0.083	0.083	0.000	0.000	0.000	0.000
318	A	841	ILE	0	0.048	0.037	12.738	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	842	PRO	0	0.008	-0.006	11.922	-0.043	-0.043	0.000	0.000	0.000	0.000
320	A	843	GLY	0	-0.005	0.003	14.215	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	844	ALA	0	0.058	0.016	17.751	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	845	MET	0	0.039	0.023	12.387	-0.041	-0.041	0.000	0.000	0.000	0.000
323	A	846	LYS	1	0.806	0.932	15.829	-0.219	-0.219	0.000	0.000	0.000	0.000
324	A	847	VAL	0	-0.048	-0.035	18.198	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	848	LEU	0	-0.010	0.005	19.318	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	849	PHE	0	-0.007	-0.017	16.584	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	850	GLY	0	-0.026	0.020	17.658	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	851	GLN	0	-0.048	-0.043	11.194	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:515:VAL)