FMO DATABASE

FMODB ID: R9438

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	OptHSide
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	-4910124.293958
FMO2-HF: Nuclear repulsion	4783839.085411
FMO2-HF: Total energy	-126285.208547
FMO2-MP2: Total energy	-126646.20735

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.
-1.225	1.355	0.067	-1.019	-1.627	-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 : -0.047 / q_NPA : -0.041

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	-0.052	-0.036	3.283	-1.868	0.393	0.069	-0.910	-1.421	-0.003
4	A	518	HIS	1	0.804	0.886	4.744	1.288	1.391	-0.001	-0.006	-0.095	0.000
5	A	519	PRO	0	-0.014	0.004	5.476	0.211	0.211	0.000	0.000	0.000	0.000
6	A	520	HIS	0	0.081	0.041	7.823	0.115	0.115	0.000	0.000	0.000	0.000
7	A	521	ASP	-1	-0.817	-0.876	10.978	0.125	0.125	0.000	0.000	0.000	0.000
8	A	522	LEU	0	-0.035	-0.024	13.390	0.057	0.057	0.000	0.000	0.000	0.000
9	A	523	ASP	-1	-0.825	-0.933	8.093	0.032	0.032	0.000	0.000	0.000	0.000
10	A	524	GLU	-1	-0.986	-0.989	8.843	0.984	0.984	0.000	0.000	0.000	0.000
11	A	525	ARG	1	0.806	0.896	11.302	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	526	ILE	0	-0.023	-0.004	13.115	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	527	PRO	0	0.053	0.025	11.289	0.074	0.074	0.000	0.000	0.000	0.000
14	A	528	GLY	0	-0.003	-0.022	10.064	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	529	LEU	0	0.016	0.025	10.630	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	530	ALA	0	0.065	0.039	5.617	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	531	ASP	-1	-0.992	-0.996	6.359	0.024	0.024	0.000	0.000	0.000	0.000
18	A	532	LEU	0	0.005	-0.006	7.259	-0.308	-0.308	0.000	0.000	0.000	0.000
19	A	533	HIS	0	-0.007	-0.027	9.460	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	534	ASN	0	-0.074	-0.033	3.719	-0.334	-0.118	-0.001	-0.103	-0.111	0.000
21	A	535	GLN	0	-0.063	-0.025	8.239	0.062	0.062	0.000	0.000	0.000	0.000
22	A	536	THR	0	-0.055	-0.052	11.305	0.050	0.050	0.000	0.000	0.000	0.000
23	A	537	LEU	0	0.061	0.035	11.621	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	538	GLY	0	0.049	0.012	15.132	0.036	0.036	0.000	0.000	0.000	0.000
25	A	539	ASP	-1	-0.866	-0.933	18.803	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	540	PRO	0	0.065	0.028	21.641	0.017	0.017	0.000	0.000	0.000	0.000
27	A	541	GLN	0	-0.135	-0.073	24.737	0.023	0.023	0.000	0.000	0.000	0.000
28	A	542	ILE	0	-0.072	-0.018	23.166	0.015	0.015	0.000	0.000	0.000	0.000
29	A	543	THR	0	0.038	0.018	25.880	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	544	ILE	0	-0.019	-0.010	23.636	0.011	0.011	0.000	0.000	0.000	0.000
31	A	545	VAL	0	0.011	0.006	28.303	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	546	ILE	0	-0.029	-0.016	26.932	0.007	0.007	0.000	0.000	0.000	0.000
33	A	547	ILE	0	-0.030	-0.015	31.399	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	548	ASP	-1	-0.779	-0.916	31.743	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	549	GLY	0	-0.006	-0.007	34.783	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	550	ASP	-1	-0.843	-0.937	34.823	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	551	PRO	0	-0.017	0.000	30.263	0.001	0.001	0.000	0.000	0.000	0.000
38	A	552	ASP	-1	-0.766	-0.879	31.148	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	553	TYR	0	-0.039	-0.072	29.531	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	554	THR	0	-0.092	-0.059	29.606	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	555	LEU	0	-0.009	0.012	26.734	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	556	SER	0	-0.023	-0.062	23.690	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	557	CYS	0	-0.035	-0.016	21.715	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	558	PHE	0	-0.031	-0.028	22.222	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	559	GLU	-1	-0.933	-0.949	23.800	-0.117	-0.117	0.000	0.000	0.000	0.000
46	A	560	GLY	0	-0.037	-0.022	22.878	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	561	ALA	0	-0.011	0.003	22.962	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	562	GLU	-1	-0.914	-0.962	23.826	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	563	VAL	0	-0.008	0.001	25.970	0.007	0.007	0.000	0.000	0.000	0.000
50	A	564	SER	0	-0.058	-0.035	28.502	0.003	0.003	0.000	0.000	0.000	0.000
51	A	565	LYS	1	0.831	0.899	32.279	0.047	0.047	0.000	0.000	0.000	0.000
52	A	566	VAL	0	-0.019	-0.015	35.033	0.000	0.000	0.000	0.000	0.000	0.000
53	A	567	PHE	0	0.021	0.005	37.855	0.002	0.002	0.000	0.000	0.000	0.000
54	A	568	PRO	0	0.010	0.001	40.034	0.000	0.000	0.000	0.000	0.000	0.000
55	A	569	TYR	0	0.014	-0.004	42.845	0.001	0.001	0.000	0.000	0.000	0.000
56	A	570	TRP	0	-0.109	-0.046	43.008	0.000	0.000	0.000	0.000	0.000	0.000
57	A	571	HIS	0	-0.017	-0.011	42.893	0.002	0.002	0.000	0.000	0.000	0.000
58	A	572	GLU	-1	-0.906	-0.949	47.128	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	573	PRO	0	-0.054	-0.035	44.923	0.000	0.000	0.000	0.000	0.000	0.000
60	A	574	ALA	0	0.039	0.019	44.254	0.001	0.001	0.000	0.000	0.000	0.000
61	A	575	GLU	-1	-0.957	-0.974	45.370	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	576	PRO	0	-0.013	-0.019	42.602	0.000	0.000	0.000	0.000	0.000	0.000
63	A	577	ILE	0	-0.006	0.009	40.235	0.002	0.002	0.000	0.000	0.000	0.000
64	A	578	THR	0	-0.020	-0.025	41.023	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	579	PRO	0	0.014	-0.008	38.425	0.001	0.001	0.000	0.000	0.000	0.000
66	A	580	GLU	-1	-0.894	-0.956	39.367	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	581	ASP	-1	-0.783	-0.847	41.775	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	582	TYR	0	0.033	-0.002	36.372	0.003	0.003	0.000	0.000	0.000	0.000
69	A	583	ALA	0	-0.001	0.001	37.350	0.001	0.001	0.000	0.000	0.000	0.000
70	A	584	ALA	0	-0.013	-0.001	38.461	0.002	0.002	0.000	0.000	0.000	0.000
71	A	585	PHE	0	-0.028	-0.019	34.610	0.003	0.003	0.000	0.000	0.000	0.000
72	A	586	GLN	0	-0.023	-0.027	33.052	0.003	0.003	0.000	0.000	0.000	0.000
73	A	587	SER	0	0.023	0.033	35.367	0.002	0.002	0.000	0.000	0.000	0.000
74	A	588	ILE	0	-0.052	-0.028	37.771	0.003	0.003	0.000	0.000	0.000	0.000
75	A	589	ARG	1	0.733	0.825	31.391	0.010	0.010	0.000	0.000	0.000	0.000
76	A	590	ASP	-1	-0.871	-0.931	32.404	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	591	GLN	0	-0.106	-0.055	34.216	0.001	0.001	0.000	0.000	0.000	0.000
78	A	592	GLY	0	-0.017	0.001	35.128	0.003	0.003	0.000	0.000	0.000	0.000
79	A	593	LEU	0	-0.037	-0.012	35.925	0.004	0.004	0.000	0.000	0.000	0.000
80	A	594	LYS	1	0.956	0.958	35.283	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	595	GLY	0	-0.006	-0.006	39.300	0.000	0.000	0.000	0.000	0.000	0.000
82	A	596	LYS	1	0.961	0.968	41.719	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	597	GLU	-1	-0.872	-0.938	43.364	0.017	0.017	0.000	0.000	0.000	0.000
84	A	598	LYS	1	0.932	0.985	36.327	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	599	GLU	-1	-0.820	-0.901	42.362	0.006	0.006	0.000	0.000	0.000	0.000
86	A	600	GLU	-1	-0.972	-0.994	44.602	0.010	0.010	0.000	0.000	0.000	0.000
87	A	601	ALA	0	-0.043	-0.015	43.520	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	602	LEU	0	0.004	-0.015	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	603	GLU	-1	-0.881	-0.928	44.482	0.001	0.001	0.000	0.000	0.000	0.000
90	A	604	ALA	0	-0.065	-0.027	48.092	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	605	VAL	0	-0.071	-0.042	45.151	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	606	ILE	0	-0.028	0.000	41.628	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	607	PRO	0	0.023	0.019	45.734	0.000	0.000	0.000	0.000	0.000	0.000
94	A	608	ASP	-1	-0.933	-0.966	48.072	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	609	THR	0	-0.045	-0.053	43.416	0.000	0.000	0.000	0.000	0.000	0.000
96	A	610	LYS	1	0.794	0.896	42.258	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	611	ASP	-1	-0.874	-0.951	41.054	0.002	0.002	0.000	0.000	0.000	0.000
98	A	612	ARG	1	0.784	0.846	40.687	0.016	0.016	0.000	0.000	0.000	0.000
99	A	613	ILE	0	0.016	0.016	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	614	VAL	0	-0.034	-0.005	36.448	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	615	LEU	0	-0.016	-0.004	35.391	0.000	0.000	0.000	0.000	0.000	0.000
102	A	616	ASN	0	0.042	0.010	34.657	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	617	ASP	-1	-0.781	-0.856	32.357	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	618	ALA	0	0.028	0.009	30.941	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	619	ALA	0	0.031	0.030	29.871	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	620	CYS	0	-0.057	0.006	28.888	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	621	HIS	0	-0.006	0.034	24.309	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	622	VAL	0	0.044	0.025	25.060	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	623	THR	0	-0.025	-0.032	25.048	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	624	SER	0	-0.026	-0.019	22.791	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	625	THR	0	0.001	-0.012	20.611	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	626	ILE	0	-0.059	-0.024	20.106	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	627	VAL	0	-0.018	-0.015	20.368	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	628	GLY	0	0.019	0.031	20.118	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	629	GLN	0	-0.017	-0.026	18.187	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	630	GLU	-1	-0.804	-0.887	10.210	-0.700	-0.700	0.000	0.000	0.000	0.000
117	A	631	HIS	0	-0.109	-0.059	10.838	0.039	0.039	0.000	0.000	0.000	0.000
118	A	632	SER	0	-0.009	0.008	15.542	0.033	0.033	0.000	0.000	0.000	0.000
119	A	633	PRO	0	-0.004	-0.009	17.701	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	634	VAL	0	-0.038	-0.013	19.034	0.015	0.015	0.000	0.000	0.000	0.000
121	A	635	PHE	0	-0.026	0.004	10.780	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	636	GLY	0	0.051	0.019	16.318	0.025	0.025	0.000	0.000	0.000	0.000
123	A	637	ILE	0	-0.102	-0.046	15.581	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	638	ALA	0	0.016	-0.001	16.031	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	639	PRO	0	0.002	0.014	15.538	0.011	0.011	0.000	0.000	0.000	0.000
126	A	640	ASN	0	-0.035	-0.019	18.021	0.004	0.004	0.000	0.000	0.000	0.000
127	A	641	CYS	0	-0.092	-0.006	19.871	0.008	0.008	0.000	0.000	0.000	0.000
128	A	642	ARG	1	0.928	0.991	22.653	0.074	0.074	0.000	0.000	0.000	0.000
129	A	643	VAL	0	-0.004	-0.009	24.862	0.011	0.011	0.000	0.000	0.000	0.000
130	A	644	ILE	0	-0.004	0.002	27.699	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	645	ASN	0	0.022	0.023	29.859	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	646	MET	0	-0.021	-0.004	32.581	0.000	0.000	0.000	0.000	0.000	0.000
133	A	647	PRO	0	-0.008	0.005	35.679	0.004	0.004	0.000	0.000	0.000	0.000
134	A	648	GLN	0	-0.046	-0.030	37.379	0.002	0.002	0.000	0.000	0.000	0.000
135	A	649	ASP	-1	-0.800	-0.859	39.447	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	650	ALA	0	-0.067	-0.019	41.070	0.003	0.003	0.000	0.000	0.000	0.000
137	A	658	ASP	-1	-0.942	-0.984	47.328	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	659	VAL	0	0.102	0.051	42.573	0.000	0.000	0.000	0.000	0.000	0.000
139	A	660	MET	0	0.003	0.010	40.667	0.000	0.000	0.000	0.000	0.000	0.000
140	A	661	SER	0	-0.078	-0.036	42.865	0.002	0.002	0.000	0.000	0.000	0.000
141	A	662	PRO	0	0.049	0.006	43.908	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	663	LEU	0	0.009	0.019	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	664	ASN	0	0.027	-0.010	44.614	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	665	LEU	0	0.038	0.038	37.846	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	666	ALA	0	0.027	0.001	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	667	ARG	1	0.880	0.957	42.724	0.008	0.008	0.000	0.000	0.000	0.000
147	A	668	ALA	0	0.038	0.018	39.408	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	669	ILE	0	0.000	-0.006	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	670	ASP	-1	-0.836	-0.913	38.884	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	671	LEU	0	-0.030	-0.008	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	672	ALA	0	0.031	0.004	35.301	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	673	LEU	0	-0.010	-0.022	35.772	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	674	GLU	-1	-0.967	-0.964	37.394	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	675	LEU	0	-0.086	-0.051	35.926	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	676	GLY	0	-0.040	-0.014	34.661	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	677	ALA	0	-0.049	-0.014	31.863	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	678	ASN	0	0.011	0.009	27.879	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	679	ILE	0	-0.023	-0.016	24.442	0.009	0.009	0.000	0.000	0.000	0.000
159	A	680	ILE	0	0.012	0.002	29.033	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	681	HIS	0	-0.032	-0.028	27.312	0.007	0.007	0.000	0.000	0.000	0.000
161	A	682	CYS	0	-0.016	-0.013	30.372	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	683	ALA	0	0.027	0.018	31.904	0.006	0.006	0.000	0.000	0.000	0.000
163	A	684	PHE	0	-0.021	-0.009	32.845	0.004	0.004	0.000	0.000	0.000	0.000
164	A	685	CYS	0	0.034	0.013	36.140	0.000	0.000	0.000	0.000	0.000	0.000
165	A	686	ARG	1	0.903	0.966	37.755	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	687	PRO	0	0.021	0.001	41.487	0.002	0.002	0.000	0.000	0.000	0.000
167	A	688	THR	0	0.014	0.011	41.865	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	689	GLN	0	-0.015	-0.012	43.299	0.001	0.001	0.000	0.000	0.000	0.000
169	A	690	THR	0	-0.028	-0.013	44.593	0.001	0.001	0.000	0.000	0.000	0.000
170	A	691	SER	0	0.032	-0.008	41.029	0.001	0.001	0.000	0.000	0.000	0.000
171	A	692	GLU	-1	-0.968	-0.958	43.208	0.016	0.016	0.000	0.000	0.000	0.000
172	A	693	GLY	0	0.029	-0.001	44.545	0.000	0.000	0.000	0.000	0.000	0.000
173	A	694	GLU	-1	-0.928	-0.970	45.498	0.005	0.005	0.000	0.000	0.000	0.000
174	A	695	GLU	-1	-0.829	-0.919	46.324	0.010	0.010	0.000	0.000	0.000	0.000
175	A	696	ILE	0	-0.026	-0.014	46.671	0.000	0.000	0.000	0.000	0.000	0.000
176	A	697	LEU	0	0.023	0.012	40.335	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	698	VAL	0	0.020	0.012	42.168	0.000	0.000	0.000	0.000	0.000	0.000
178	A	699	GLN	0	-0.076	-0.055	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	700	ALA	0	0.025	0.021	41.297	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	701	ILE	0	0.007	0.006	36.724	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	702	LYS	1	0.838	0.905	38.009	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	703	LYS	1	0.845	0.919	39.451	0.010	0.010	0.000	0.000	0.000	0.000
183	A	704	CYS	0	-0.001	0.018	34.969	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	705	GLN	0	-0.016	-0.009	33.739	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	706	ASP	-1	-0.883	-0.929	35.911	0.003	0.003	0.000	0.000	0.000	0.000
186	A	707	ASN	0	-0.108	-0.064	36.855	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	708	ASN	0	-0.068	-0.031	30.358	0.000	0.000	0.000	0.000	0.000	0.000
188	A	709	VAL	0	0.018	0.020	31.394	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	710	LEU	0	-0.015	-0.001	26.237	0.006	0.006	0.000	0.000	0.000	0.000
190	A	711	ILE	0	0.020	0.012	30.257	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	712	VAL	0	-0.007	0.004	26.480	0.007	0.007	0.000	0.000	0.000	0.000
192	A	713	SER	0	-0.005	0.005	29.775	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	714	PRO	0	0.036	0.018	30.075	0.007	0.007	0.000	0.000	0.000	0.000
194	A	715	THR	0	-0.008	-0.013	31.081	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	716	GLY	0	0.056	0.027	32.577	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	717	ASN	0	-0.021	-0.009	32.056	0.010	0.010	0.000	0.000	0.000	0.000
197	A	718	ASN	0	0.042	0.019	34.753	0.000	0.000	0.000	0.000	0.000	0.000
198	A	719	SER	0	0.076	0.040	36.438	0.001	0.001	0.000	0.000	0.000	0.000
199	A	720	ASN	0	-0.053	-0.031	37.569	0.000	0.000	0.000	0.000	0.000	0.000
200	A	721	GLU	-1	-0.964	-0.959	39.469	0.034	0.034	0.000	0.000	0.000	0.000
201	A	722	SER	0	-0.065	-0.030	41.059	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	723	TRP	0	-0.059	-0.028	38.557	0.002	0.002	0.000	0.000	0.000	0.000
203	A	725	LEU	0	-0.047	0.000	38.401	0.001	0.001	0.000	0.000	0.000	0.000
204	A	726	PRO	0	0.071	0.008	35.486	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	727	ALA	0	0.048	0.034	34.139	0.001	0.001	0.000	0.000	0.000	0.000
206	A	728	VAL	0	-0.033	-0.010	35.320	0.003	0.003	0.000	0.000	0.000	0.000
207	A	729	LEU	0	-0.023	-0.014	37.904	0.000	0.000	0.000	0.000	0.000	0.000
208	A	730	PRO	0	-0.034	-0.036	37.096	0.001	0.001	0.000	0.000	0.000	0.000
209	A	731	GLY	0	0.025	0.023	35.117	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	732	THR	0	-0.055	-0.008	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	733	LEU	0	-0.019	-0.016	25.345	0.005	0.005	0.000	0.000	0.000	0.000
212	A	734	ALA	0	0.007	0.011	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	735	VAL	0	-0.010	-0.005	25.072	0.008	0.008	0.000	0.000	0.000	0.000
214	A	736	GLY	0	0.048	0.023	27.322	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	737	ALA	0	0.016	-0.010	25.713	0.006	0.006	0.000	0.000	0.000	0.000
216	A	738	ALA	0	0.001	0.004	22.215	0.000	0.000	0.000	0.000	0.000	0.000
217	A	739	LYS	1	0.895	0.907	23.547	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	740	VAL	0	-0.037	-0.031	18.715	0.016	0.016	0.000	0.000	0.000	0.000
219	A	741	ASP	-1	-0.856	-0.894	19.285	0.185	0.185	0.000	0.000	0.000	0.000
220	A	742	GLY	0	0.018	0.018	21.081	0.018	0.018	0.000	0.000	0.000	0.000
221	A	743	THR	0	-0.056	-0.048	21.606	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	744	PRO	0	0.017	0.014	25.369	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	745	CYS	0	-0.042	-0.012	26.697	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	746	HIS	0	0.027	0.007	29.214	0.001	0.001	0.000	0.000	0.000	0.000
225	A	747	PHE	0	0.006	0.001	28.950	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	748	SER	0	-0.004	0.012	30.034	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	749	ASN	0	-0.048	-0.030	32.116	0.005	0.005	0.000	0.000	0.000	0.000
228	A	750	TRP	0	0.006	-0.008	33.075	0.005	0.005	0.000	0.000	0.000	0.000
229	A	751	GLY	0	0.111	0.064	34.779	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	752	GLY	0	0.007	-0.014	37.112	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	753	ASN	0	-0.049	-0.054	36.983	0.006	0.006	0.000	0.000	0.000	0.000
232	A	754	ASN	0	0.014	0.027	33.726	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	755	THR	0	0.030	0.016	32.449	0.003	0.003	0.000	0.000	0.000	0.000
234	A	756	LYS	1	0.902	0.949	32.266	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	757	GLU	-1	-0.848	-0.912	31.748	0.043	0.043	0.000	0.000	0.000	0.000
236	A	758	GLY	0	0.081	0.053	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	759	ILE	0	-0.042	-0.027	22.754	0.008	0.008	0.000	0.000	0.000	0.000
238	A	760	LEU	0	-0.013	0.005	24.311	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	761	ALA	0	0.050	0.014	21.125	0.018	0.018	0.000	0.000	0.000	0.000
240	A	762	PRO	0	-0.014	-0.007	17.651	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	763	GLY	0	0.047	0.016	20.886	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	764	GLU	-1	-0.862	-0.918	23.500	0.098	0.098	0.000	0.000	0.000	0.000
243	A	765	GLU	-1	-0.880	-0.954	22.201	0.060	0.060	0.000	0.000	0.000	0.000
244	A	766	ILE	0	-0.013	0.001	20.135	0.006	0.006	0.000	0.000	0.000	0.000
245	A	767	LEU	0	0.006	-0.006	18.351	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	768	GLY	0	0.037	0.010	21.383	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	769	ALA	0	0.017	0.004	23.446	0.002	0.002	0.000	0.000	0.000	0.000
248	A	770	GLN	0	0.020	0.013	25.900	0.013	0.013	0.000	0.000	0.000	0.000
249	A	771	PRO	0	0.023	0.007	29.627	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	772	CYS	0	-0.047	-0.025	32.105	0.004	0.004	0.000	0.000	0.000	0.000
251	A	773	THR	0	-0.024	-0.004	29.637	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	774	GLU	-1	-0.765	-0.846	25.030	-0.097	-0.097	0.000	0.000	0.000	0.000
253	A	775	GLU	-1	-1.006	-0.984	25.107	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	776	PRO	0	-0.012	-0.001	21.920	0.005	0.005	0.000	0.000	0.000	0.000
255	A	777	VAL	0	0.014	-0.003	25.000	0.007	0.007	0.000	0.000	0.000	0.000
256	A	778	ARG	1	0.737	0.837	17.645	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	779	LEU	0	0.009	0.014	24.927	0.003	0.003	0.000	0.000	0.000	0.000
258	A	780	THR	0	0.007	0.000	25.528	0.011	0.011	0.000	0.000	0.000	0.000
259	A	781	GLY	0	-0.013	-0.010	27.150	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	782	THR	0	-0.017	-0.025	27.314	0.000	0.000	0.000	0.000	0.000	0.000
261	A	783	SER	0	-0.003	-0.006	27.915	0.002	0.002	0.000	0.000	0.000	0.000
262	A	784	MET	0	0.018	0.025	24.898	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	785	ALA	0	0.019	0.013	23.287	0.000	0.000	0.000	0.000	0.000	0.000
264	A	786	ALA	0	-0.013	-0.021	23.584	0.002	0.002	0.000	0.000	0.000	0.000
265	A	787	PRO	0	0.028	0.017	23.574	0.000	0.000	0.000	0.000	0.000	0.000
266	A	788	VAL	0	0.057	0.040	18.230	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	789	MET	0	0.023	0.026	20.176	0.005	0.005	0.000	0.000	0.000	0.000
268	A	790	THR	0	-0.019	0.012	22.305	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	791	GLY	0	0.063	0.034	20.143	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	792	ILE	0	0.017	-0.008	16.716	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	793	SER	0	-0.042	-0.043	18.777	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	794	ALA	0	0.036	0.015	21.153	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	795	LEU	0	0.003	0.033	14.533	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	796	LEU	0	-0.024	-0.017	16.783	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	797	MET	0	-0.019	-0.015	18.988	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	798	SER	0	0.042	-0.003	18.822	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	799	LEU	0	-0.030	0.000	14.786	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	800	GLN	0	-0.019	-0.018	18.446	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	801	VAL	0	0.041	0.034	21.785	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	802	GLN	0	-0.006	0.017	15.645	0.013	0.013	0.000	0.000	0.000	0.000
281	A	803	GLN	0	-0.038	-0.020	16.310	0.012	0.012	0.000	0.000	0.000	0.000
282	A	804	GLY	0	-0.037	-0.016	20.988	0.013	0.013	0.000	0.000	0.000	0.000
283	A	805	LYS	1	0.844	0.937	20.465	0.055	0.055	0.000	0.000	0.000	0.000
284	A	806	PRO	0	-0.001	-0.004	25.265	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	807	VAL	0	0.043	0.021	25.598	0.004	0.004	0.000	0.000	0.000	0.000
286	A	808	ASP	-1	-0.912	-0.950	26.198	0.010	0.010	0.000	0.000	0.000	0.000
287	A	809	ALA	0	0.093	0.035	26.727	0.007	0.007	0.000	0.000	0.000	0.000
288	A	810	GLU	-1	-0.764	-0.853	27.674	0.038	0.038	0.000	0.000	0.000	0.000
289	A	811	ALA	0	-0.022	-0.001	26.156	0.011	0.011	0.000	0.000	0.000	0.000
290	A	812	VAL	0	-0.008	-0.008	22.245	0.014	0.014	0.000	0.000	0.000	0.000
291	A	813	ARG	1	0.786	0.872	24.126	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	814	THR	0	-0.062	-0.059	26.424	0.014	0.014	0.000	0.000	0.000	0.000
293	A	815	ALA	0	-0.026	-0.005	22.300	0.013	0.013	0.000	0.000	0.000	0.000
294	A	816	LEU	0	-0.005	0.003	19.960	0.023	0.023	0.000	0.000	0.000	0.000
295	A	817	LEU	0	0.010	0.007	23.059	0.015	0.015	0.000	0.000	0.000	0.000
296	A	818	LYS	1	0.856	0.924	25.922	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	819	THR	0	-0.076	-0.041	20.917	0.012	0.012	0.000	0.000	0.000	0.000
298	A	820	ALA	0	-0.004	0.034	21.713	0.031	0.031	0.000	0.000	0.000	0.000
299	A	821	ILE	0	-0.015	-0.009	18.587	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	822	PRO	0	-0.004	0.004	23.043	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	823	CYS	0	-0.090	-0.040	25.577	0.016	0.016	0.000	0.000	0.000	0.000
302	A	824	ASP	-1	-0.816	-0.910	26.385	0.158	0.158	0.000	0.000	0.000	0.000
303	A	825	PRO	0	-0.017	-0.024	28.107	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	826	GLU	-1	-1.004	-0.987	30.787	0.115	0.115	0.000	0.000	0.000	0.000
305	A	827	VAL	0	-0.089	-0.035	26.222	0.001	0.001	0.000	0.000	0.000	0.000
306	A	828	VAL	0	-0.043	-0.032	27.767	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	829	GLU	-1	-0.957	-0.973	30.642	0.076	0.076	0.000	0.000	0.000	0.000
308	A	830	GLU	-1	-0.884	-0.942	33.762	0.077	0.077	0.000	0.000	0.000	0.000
309	A	831	PRO	0	0.033	0.002	30.821	0.001	0.001	0.000	0.000	0.000	0.000
310	A	832	GLU	-1	-0.919	-0.954	30.860	0.074	0.074	0.000	0.000	0.000	0.000
311	A	833	ARG	1	0.902	0.938	31.417	-0.079	-0.079	0.000	0.000	0.000	0.000
312	A	835	LEU	0	-0.052	-0.017	27.647	0.003	0.003	0.000	0.000	0.000	0.000
313	A	836	ARG	1	0.828	0.915	27.713	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	837	GLY	0	0.019	0.007	25.298	0.007	0.007	0.000	0.000	0.000	0.000
315	A	838	PHE	0	-0.015	-0.005	17.192	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	839	VAL	0	0.029	0.004	18.138	0.010	0.010	0.000	0.000	0.000	0.000
317	A	840	ASN	0	-0.014	-0.017	17.173	0.081	0.081	0.000	0.000	0.000	0.000
318	A	841	ILE	0	0.047	0.028	13.452	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	842	PRO	0	0.021	0.006	12.283	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	843	GLY	0	-0.011	-0.002	14.524	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	844	ALA	0	0.041	0.013	17.938	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	845	MET	0	0.040	0.023	12.612	-0.042	-0.042	0.000	0.000	0.000	0.000
323	A	846	LYS	1	0.857	0.940	16.632	-0.285	-0.285	0.000	0.000	0.000	0.000
324	A	847	VAL	0	-0.051	-0.020	18.329	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	848	LEU	0	-0.012	0.003	19.724	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	849	PHE	0	-0.039	-0.030	17.050	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	850	GLY	0	-0.034	0.002	18.603	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	851	GLN	0	-0.040	-0.020	11.567	-0.008	-0.008	0.000	0.000	0.000	0.000

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