FMO DATABASE

FMODB ID: Z69MN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4907727.864569
FMO2-HF: Nuclear repulsion	4781443.752183
FMO2-HF: Total energy	-126284.112386
FMO2-MP2: Total energy	-126645.187734

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.
-1.285	1.337	0.179	-0.907	-1.894	-0.002

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 : -0.024 / q_NPA : -0.031

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	-0.060	-0.038	3.151	-1.845	0.401	0.181	-0.781	-1.646	-0.002
4	A	518	HIS	1	0.800	0.883	4.391	1.509	1.626	-0.001	-0.011	-0.105	0.000
5	A	519	PRO	0	-0.016	0.005	5.471	0.204	0.204	0.000	0.000	0.000	0.000
6	A	520	HIS	0	0.076	0.034	7.763	0.120	0.120	0.000	0.000	0.000	0.000
7	A	521	ASP	-1	-0.830	-0.892	10.968	0.133	0.133	0.000	0.000	0.000	0.000
8	A	522	LEU	0	-0.040	-0.028	13.377	0.067	0.067	0.000	0.000	0.000	0.000
9	A	523	ASP	-1	-0.843	-0.927	8.073	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	524	GLU	-1	-0.983	-0.994	8.685	1.163	1.163	0.000	0.000	0.000	0.000
11	A	525	ARG	1	0.826	0.917	11.309	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	526	ILE	0	-0.023	-0.003	13.126	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	527	PRO	0	0.045	0.022	11.317	0.068	0.068	0.000	0.000	0.000	0.000
14	A	528	GLY	0	0.008	-0.020	9.964	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	529	LEU	0	0.025	0.029	10.491	-0.097	-0.097	0.000	0.000	0.000	0.000
16	A	530	ALA	0	0.069	0.034	5.621	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	531	ASP	-1	-0.979	-0.992	6.250	-0.280	-0.280	0.000	0.000	0.000	0.000
18	A	532	LEU	0	0.020	0.004	7.127	-0.299	-0.299	0.000	0.000	0.000	0.000
19	A	533	HIS	0	-0.015	-0.039	9.411	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	534	ASN	0	-0.082	-0.038	3.735	-0.192	0.067	-0.001	-0.115	-0.143	0.000
21	A	535	GLN	0	-0.068	-0.025	8.146	0.066	0.066	0.000	0.000	0.000	0.000
22	A	536	THR	0	-0.055	-0.046	11.217	0.076	0.076	0.000	0.000	0.000	0.000
23	A	537	LEU	0	0.060	0.034	11.332	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	538	GLY	0	0.037	0.010	14.764	0.044	0.044	0.000	0.000	0.000	0.000
25	A	539	ASP	-1	-0.894	-0.962	18.421	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	540	PRO	0	0.054	0.020	21.214	0.019	0.019	0.000	0.000	0.000	0.000
27	A	541	GLN	0	-0.094	-0.047	24.330	0.027	0.027	0.000	0.000	0.000	0.000
28	A	542	ILE	0	-0.059	-0.012	23.118	0.018	0.018	0.000	0.000	0.000	0.000
29	A	543	THR	0	0.041	0.021	25.520	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	544	ILE	0	-0.024	-0.013	23.422	0.012	0.012	0.000	0.000	0.000	0.000
31	A	545	VAL	0	0.010	0.004	28.018	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	546	ILE	0	-0.029	-0.017	26.932	0.007	0.007	0.000	0.000	0.000	0.000
33	A	547	ILE	0	-0.029	-0.017	31.208	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	548	ASP	-1	-0.785	-0.919	31.878	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	549	GLY	0	-0.007	-0.007	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	550	ASP	-1	-0.856	-0.932	34.716	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	551	PRO	0	-0.007	0.017	30.220	0.001	0.001	0.000	0.000	0.000	0.000
38	A	552	ASP	-1	-0.769	-0.877	31.043	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	553	TYR	0	-0.043	-0.066	29.423	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	554	THR	0	-0.098	-0.081	29.504	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	555	LEU	0	-0.009	0.016	26.632	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	556	SER	0	-0.005	-0.031	23.732	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	557	CYS	0	-0.035	-0.015	21.654	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	558	PHE	0	-0.025	-0.023	22.117	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	559	GLU	-1	-0.942	-0.955	23.712	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	560	GLY	0	-0.048	-0.029	22.712	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	561	ALA	0	0.003	0.011	22.720	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	562	GLU	-1	-0.940	-0.969	23.594	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	563	VAL	0	-0.004	0.004	25.793	0.007	0.007	0.000	0.000	0.000	0.000
50	A	564	SER	0	-0.065	-0.042	28.263	0.004	0.004	0.000	0.000	0.000	0.000
51	A	565	LYS	1	0.836	0.912	32.038	0.060	0.060	0.000	0.000	0.000	0.000
52	A	566	VAL	0	-0.011	-0.013	34.821	0.000	0.000	0.000	0.000	0.000	0.000
53	A	567	PHE	0	0.021	0.006	37.621	0.002	0.002	0.000	0.000	0.000	0.000
54	A	568	PRO	0	0.005	0.000	39.811	0.000	0.000	0.000	0.000	0.000	0.000
55	A	569	TYR	0	0.014	-0.003	42.629	0.002	0.002	0.000	0.000	0.000	0.000
56	A	570	TRP	0	-0.107	-0.046	42.830	0.000	0.000	0.000	0.000	0.000	0.000
57	A	571	HIS	0	-0.010	0.008	42.952	0.003	0.003	0.000	0.000	0.000	0.000
58	A	572	GLU	-1	-0.913	-0.955	46.956	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	573	PRO	0	-0.045	-0.026	44.892	0.000	0.000	0.000	0.000	0.000	0.000
60	A	574	ALA	0	0.045	0.018	44.188	0.002	0.002	0.000	0.000	0.000	0.000
61	A	575	GLU	-1	-0.967	-0.983	45.286	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	576	PRO	0	-0.013	-0.013	42.622	0.000	0.000	0.000	0.000	0.000	0.000
63	A	577	ILE	0	0.019	0.019	40.484	0.002	0.002	0.000	0.000	0.000	0.000
64	A	578	THR	0	0.005	0.012	41.031	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	579	PRO	0	0.054	-0.001	38.578	0.001	0.001	0.000	0.000	0.000	0.000
66	A	580	GLU	-1	-0.943	-0.972	39.287	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	581	ASP	-1	-0.804	-0.884	41.618	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	582	TYR	0	0.016	-0.009	36.287	0.003	0.003	0.000	0.000	0.000	0.000
69	A	583	ALA	0	-0.004	-0.002	37.164	0.002	0.002	0.000	0.000	0.000	0.000
70	A	584	ALA	0	-0.009	0.001	38.267	0.003	0.003	0.000	0.000	0.000	0.000
71	A	585	PHE	0	-0.027	-0.019	34.391	0.004	0.004	0.000	0.000	0.000	0.000
72	A	586	GLN	0	-0.012	-0.025	33.181	0.003	0.003	0.000	0.000	0.000	0.000
73	A	587	SER	0	0.029	0.035	35.109	0.002	0.002	0.000	0.000	0.000	0.000
74	A	588	ILE	0	-0.046	-0.021	37.535	0.004	0.004	0.000	0.000	0.000	0.000
75	A	589	ARG	1	0.744	0.855	31.269	0.015	0.015	0.000	0.000	0.000	0.000
76	A	590	ASP	-1	-0.871	-0.927	32.108	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	591	GLN	0	-0.109	-0.061	34.016	0.001	0.001	0.000	0.000	0.000	0.000
78	A	592	GLY	0	-0.017	0.000	34.966	0.003	0.003	0.000	0.000	0.000	0.000
79	A	593	LEU	0	-0.035	-0.003	35.774	0.004	0.004	0.000	0.000	0.000	0.000
80	A	594	LYS	1	0.950	0.954	34.757	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	595	GLY	0	-0.016	-0.013	39.292	0.000	0.000	0.000	0.000	0.000	0.000
82	A	596	LYS	1	0.968	0.967	41.714	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	597	GLU	-1	-0.854	-0.931	43.410	0.016	0.016	0.000	0.000	0.000	0.000
84	A	598	LYS	1	0.950	0.993	36.036	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	599	GLU	-1	-0.828	-0.914	42.250	0.004	0.004	0.000	0.000	0.000	0.000
86	A	600	GLU	-1	-0.989	-0.997	44.538	0.008	0.008	0.000	0.000	0.000	0.000
87	A	601	ALA	0	-0.039	-0.012	43.263	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	602	LEU	0	-0.007	-0.021	40.019	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	603	GLU	-1	-0.925	-0.960	44.190	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	604	ALA	0	-0.052	-0.022	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	605	VAL	0	-0.061	-0.035	44.786	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	606	ILE	0	-0.026	-0.001	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	607	PRO	0	0.017	0.019	45.545	0.000	0.000	0.000	0.000	0.000	0.000
94	A	608	ASP	-1	-0.921	-0.959	47.908	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	609	THR	0	-0.071	-0.059	43.415	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	610	LYS	1	0.852	0.937	42.087	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	611	ASP	-1	-0.880	-0.951	40.899	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	612	ARG	1	0.785	0.847	40.609	0.022	0.022	0.000	0.000	0.000	0.000
99	A	613	ILE	0	0.011	0.015	37.201	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	614	VAL	0	-0.022	0.003	36.282	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	615	LEU	0	-0.011	-0.010	35.288	0.000	0.000	0.000	0.000	0.000	0.000
102	A	616	ASN	0	0.023	0.000	34.635	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	617	ASP	-1	-0.815	-0.891	32.062	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	618	ALA	0	0.036	0.011	30.830	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	619	ALA	0	0.030	0.028	29.854	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	620	CYS	0	-0.045	0.018	28.767	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	621	HIS	0	-0.017	0.024	24.168	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	622	VAL	0	0.041	0.019	25.047	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	623	THR	0	-0.038	-0.057	24.963	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	624	SER	0	-0.014	-0.002	22.804	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	625	THR	0	0.012	-0.004	20.535	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	626	ILE	0	-0.054	-0.021	20.013	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	627	VAL	0	-0.014	-0.013	20.181	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	628	GLY	0	0.020	0.032	20.039	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	629	GLN	0	-0.031	-0.039	18.028	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	630	GLU	-1	-0.817	-0.890	10.045	-0.795	-0.795	0.000	0.000	0.000	0.000
117	A	631	HIS	0	-0.084	-0.046	10.912	0.045	0.045	0.000	0.000	0.000	0.000
118	A	632	SER	0	-0.014	0.000	15.548	0.038	0.038	0.000	0.000	0.000	0.000
119	A	633	PRO	0	-0.011	-0.015	17.766	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	634	VAL	0	-0.032	-0.010	18.983	0.017	0.017	0.000	0.000	0.000	0.000
121	A	635	PHE	0	-0.022	0.008	10.834	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	636	GLY	0	0.055	0.017	16.299	0.027	0.027	0.000	0.000	0.000	0.000
123	A	637	ILE	0	-0.098	-0.039	15.774	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	638	ALA	0	0.015	0.001	15.798	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	639	PRO	0	-0.001	0.012	15.339	0.015	0.015	0.000	0.000	0.000	0.000
126	A	640	ASN	0	-0.016	0.002	17.708	0.009	0.009	0.000	0.000	0.000	0.000
127	A	641	CYS	0	-0.085	-0.005	19.535	0.009	0.009	0.000	0.000	0.000	0.000
128	A	642	ARG	1	0.968	1.016	22.315	0.093	0.093	0.000	0.000	0.000	0.000
129	A	643	VAL	0	-0.007	-0.011	24.566	0.012	0.012	0.000	0.000	0.000	0.000
130	A	644	ILE	0	-0.014	-0.004	27.433	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	645	ASN	0	0.024	0.019	29.869	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	646	MET	0	-0.026	-0.009	32.385	0.001	0.001	0.000	0.000	0.000	0.000
133	A	647	PRO	0	-0.017	-0.011	35.598	0.005	0.005	0.000	0.000	0.000	0.000
134	A	648	GLN	0	-0.075	-0.049	37.235	0.003	0.003	0.000	0.000	0.000	0.000
135	A	649	ASP	-1	-0.819	-0.869	39.425	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	650	ALA	0	-0.029	0.001	40.984	0.003	0.003	0.000	0.000	0.000	0.000
137	A	658	ASP	-1	-0.955	-0.986	47.396	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	659	VAL	0	0.130	0.054	42.611	0.000	0.000	0.000	0.000	0.000	0.000
139	A	660	MET	0	0.006	0.014	40.725	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	661	SER	0	-0.082	-0.034	42.863	0.002	0.002	0.000	0.000	0.000	0.000
141	A	662	PRO	0	0.066	0.013	43.911	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	663	LEU	0	0.009	0.017	44.695	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	664	ASN	0	0.010	-0.020	44.317	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	665	LEU	0	0.041	0.037	37.916	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	666	ALA	0	0.026	0.002	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	667	ARG	1	0.917	0.969	42.590	0.014	0.014	0.000	0.000	0.000	0.000
147	A	668	ALA	0	0.030	0.017	39.165	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	669	ILE	0	0.000	-0.007	37.336	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	670	ASP	-1	-0.865	-0.924	38.754	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	671	LEU	0	-0.029	-0.012	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	672	ALA	0	0.037	0.006	35.022	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	673	LEU	0	-0.020	-0.022	35.590	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	674	GLU	-1	-0.961	-0.963	37.274	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	675	LEU	0	-0.091	-0.051	35.619	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	676	GLY	0	-0.040	-0.015	34.423	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	677	ALA	0	-0.047	-0.015	31.701	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	678	ASN	0	0.008	0.001	27.808	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	679	ILE	0	-0.010	-0.009	24.332	0.009	0.009	0.000	0.000	0.000	0.000
159	A	680	ILE	0	0.013	0.001	28.902	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	681	HIS	0	-0.039	-0.037	27.303	0.008	0.008	0.000	0.000	0.000	0.000
161	A	682	CYS	0	-0.040	-0.020	30.372	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	683	ALA	0	0.037	0.021	31.912	0.006	0.006	0.000	0.000	0.000	0.000
163	A	684	PHE	0	-0.006	0.000	32.843	0.004	0.004	0.000	0.000	0.000	0.000
164	A	685	CYS	0	0.034	0.007	36.142	0.001	0.001	0.000	0.000	0.000	0.000
165	A	686	ARG	1	0.926	0.973	37.758	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	687	PRO	0	0.003	-0.007	41.489	0.002	0.002	0.000	0.000	0.000	0.000
167	A	688	THR	0	0.029	0.017	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	689	GLN	0	-0.001	0.004	43.307	0.002	0.002	0.000	0.000	0.000	0.000
169	A	690	THR	0	-0.033	-0.018	44.607	0.001	0.001	0.000	0.000	0.000	0.000
170	A	691	SER	0	0.026	-0.010	41.476	0.000	0.000	0.000	0.000	0.000	0.000
171	A	692	GLU	-1	-0.968	-0.954	43.221	0.013	0.013	0.000	0.000	0.000	0.000
172	A	693	GLY	0	0.020	-0.006	44.553	0.000	0.000	0.000	0.000	0.000	0.000
173	A	694	GLU	-1	-0.945	-0.976	45.506	0.001	0.001	0.000	0.000	0.000	0.000
174	A	695	GLU	-1	-0.878	-0.953	46.183	0.006	0.006	0.000	0.000	0.000	0.000
175	A	696	ILE	0	-0.016	-0.009	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	697	LEU	0	0.013	0.008	40.274	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	698	VAL	0	0.026	0.016	42.029	0.000	0.000	0.000	0.000	0.000	0.000
178	A	699	GLN	0	-0.028	-0.023	42.238	0.000	0.000	0.000	0.000	0.000	0.000
179	A	700	ALA	0	0.022	0.018	41.065	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	701	ILE	0	0.003	0.001	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	702	LYS	1	0.964	0.985	37.874	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	703	LYS	1	0.848	0.921	39.319	0.018	0.018	0.000	0.000	0.000	0.000
183	A	704	CYS	0	-0.014	0.016	34.802	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	705	GLN	0	-0.013	-0.002	33.903	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	706	ASP	-1	-0.945	-0.977	35.784	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	707	ASN	0	-0.136	-0.080	36.732	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	708	ASN	0	-0.069	-0.034	30.007	0.001	0.001	0.000	0.000	0.000	0.000
188	A	709	VAL	0	0.012	0.015	31.271	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	710	LEU	0	-0.013	-0.003	26.017	0.007	0.007	0.000	0.000	0.000	0.000
190	A	711	ILE	0	0.013	0.012	30.123	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	712	VAL	0	-0.018	0.004	26.373	0.008	0.008	0.000	0.000	0.000	0.000
192	A	713	SER	0	0.013	0.005	29.697	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	714	PRO	0	0.002	0.016	30.089	0.008	0.008	0.000	0.000	0.000	0.000
194	A	715	THR	0	-0.006	-0.014	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	716	GLY	0	0.066	0.032	32.580	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	717	ASN	0	-0.004	-0.011	31.977	0.010	0.010	0.000	0.000	0.000	0.000
197	A	718	ASN	0	0.026	0.004	34.757	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	719	SER	0	0.076	0.040	36.446	0.001	0.001	0.000	0.000	0.000	0.000
199	A	720	ASN	0	-0.045	-0.021	37.577	0.000	0.000	0.000	0.000	0.000	0.000
200	A	721	GLU	-1	-0.965	-0.967	39.479	0.035	0.035	0.000	0.000	0.000	0.000
201	A	722	SER	0	-0.084	-0.038	41.065	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	723	TRP	0	-0.059	-0.026	38.457	0.002	0.002	0.000	0.000	0.000	0.000
203	A	725	LEU	0	-0.040	-0.001	38.409	0.001	0.001	0.000	0.000	0.000	0.000
204	A	726	PRO	0	0.069	0.005	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	727	ALA	0	0.036	0.029	34.184	0.001	0.001	0.000	0.000	0.000	0.000
206	A	728	VAL	0	-0.017	-0.006	35.329	0.003	0.003	0.000	0.000	0.000	0.000
207	A	729	LEU	0	-0.025	-0.014	37.818	0.000	0.000	0.000	0.000	0.000	0.000
208	A	730	PRO	0	-0.026	-0.025	36.955	0.001	0.001	0.000	0.000	0.000	0.000
209	A	731	GLY	0	0.007	0.013	34.986	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	732	THR	0	-0.062	-0.014	33.011	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	733	LEU	0	-0.019	-0.014	25.210	0.006	0.006	0.000	0.000	0.000	0.000
212	A	734	ALA	0	0.019	0.016	29.931	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	735	VAL	0	-0.015	-0.002	25.197	0.009	0.009	0.000	0.000	0.000	0.000
214	A	736	GLY	0	0.044	0.017	27.326	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	737	ALA	0	-0.006	-0.018	25.709	0.005	0.005	0.000	0.000	0.000	0.000
216	A	738	ALA	0	-0.013	0.001	22.234	0.002	0.002	0.000	0.000	0.000	0.000
217	A	739	LYS	1	0.989	0.969	23.553	-0.140	-0.140	0.000	0.000	0.000	0.000
218	A	740	VAL	0	-0.023	-0.018	18.731	0.017	0.017	0.000	0.000	0.000	0.000
219	A	741	ASP	-1	-0.882	-0.904	19.293	0.209	0.209	0.000	0.000	0.000	0.000
220	A	742	GLY	0	0.013	0.016	21.096	0.020	0.020	0.000	0.000	0.000	0.000
221	A	743	THR	0	-0.059	-0.065	21.620	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	744	PRO	0	0.020	0.017	25.380	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	745	CYS	0	-0.048	-0.022	27.423	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	746	HIS	0	0.028	0.005	29.222	0.000	0.000	0.000	0.000	0.000	0.000
225	A	747	PHE	0	-0.017	-0.005	29.093	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	748	SER	0	-0.011	0.009	30.043	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	749	ASN	0	-0.037	-0.016	32.124	0.006	0.006	0.000	0.000	0.000	0.000
228	A	750	TRP	0	-0.005	-0.016	33.087	0.005	0.005	0.000	0.000	0.000	0.000
229	A	751	GLY	0	0.094	0.052	34.792	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	752	GLY	0	0.010	-0.014	37.127	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	753	ASN	0	-0.045	-0.053	36.924	0.007	0.007	0.000	0.000	0.000	0.000
232	A	754	ASN	0	0.022	0.035	33.797	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	755	THR	0	0.025	0.013	32.464	0.002	0.002	0.000	0.000	0.000	0.000
234	A	756	LYS	1	0.906	0.949	32.266	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	757	GLU	-1	-0.915	-0.963	31.614	0.038	0.038	0.000	0.000	0.000	0.000
236	A	758	GLY	0	0.083	0.053	29.689	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	759	ILE	0	-0.043	-0.024	22.631	0.009	0.009	0.000	0.000	0.000	0.000
238	A	760	LEU	0	-0.010	0.002	24.106	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	761	ALA	0	0.050	0.014	21.093	0.018	0.018	0.000	0.000	0.000	0.000
240	A	762	PRO	0	-0.019	-0.010	17.693	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	763	GLY	0	0.049	0.017	20.891	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	764	GLU	-1	-0.909	-0.951	23.526	0.101	0.101	0.000	0.000	0.000	0.000
243	A	765	GLU	-1	-0.926	-0.972	22.199	0.066	0.066	0.000	0.000	0.000	0.000
244	A	766	ILE	0	-0.010	0.004	19.981	0.006	0.006	0.000	0.000	0.000	0.000
245	A	767	LEU	0	-0.001	-0.013	18.274	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	768	GLY	0	0.039	0.010	21.191	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	769	ALA	0	0.024	0.008	23.305	0.003	0.003	0.000	0.000	0.000	0.000
248	A	770	GLN	0	0.029	0.004	25.847	0.014	0.014	0.000	0.000	0.000	0.000
249	A	771	PRO	0	0.008	0.000	29.540	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	772	CYS	0	-0.053	-0.022	32.117	0.005	0.005	0.000	0.000	0.000	0.000
251	A	773	THR	0	-0.017	0.005	29.338	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	774	GLU	-1	-0.773	-0.880	25.273	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	775	GLU	-1	-1.006	-0.980	25.012	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	776	PRO	0	-0.016	-0.001	21.718	0.005	0.005	0.000	0.000	0.000	0.000
255	A	777	VAL	0	0.019	0.004	24.770	0.009	0.009	0.000	0.000	0.000	0.000
256	A	778	ARG	1	0.772	0.863	17.414	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	779	LEU	0	0.012	0.017	24.716	0.005	0.005	0.000	0.000	0.000	0.000
258	A	780	THR	0	0.029	0.003	25.522	0.010	0.010	0.000	0.000	0.000	0.000
259	A	781	GLY	0	-0.023	-0.019	27.144	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	782	THR	0	-0.013	-0.015	27.314	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	783	SER	0	0.008	-0.001	27.917	0.001	0.001	0.000	0.000	0.000	0.000
262	A	784	MET	0	0.014	0.022	24.918	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	785	ALA	0	0.022	0.016	23.288	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	786	ALA	0	-0.029	-0.026	23.588	0.000	0.000	0.000	0.000	0.000	0.000
265	A	787	PRO	0	0.009	0.006	23.535	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	788	VAL	0	0.059	0.041	18.281	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	789	MET	0	0.022	0.023	20.179	0.001	0.001	0.000	0.000	0.000	0.000
268	A	790	THR	0	-0.006	0.014	22.311	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	791	GLY	0	0.068	0.035	20.145	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	792	ILE	0	0.023	-0.007	16.643	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	793	SER	0	-0.045	-0.041	18.639	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	794	ALA	0	0.042	0.017	20.952	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	795	LEU	0	-0.008	0.018	14.510	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	796	LEU	0	-0.017	-0.012	16.701	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	797	MET	0	-0.030	-0.019	18.863	0.000	0.000	0.000	0.000	0.000	0.000
276	A	798	SER	0	0.047	0.006	18.711	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	799	LEU	0	-0.045	-0.006	14.655	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	800	GLN	0	-0.016	-0.019	18.344	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	801	VAL	0	0.055	0.042	21.686	0.001	0.001	0.000	0.000	0.000	0.000
280	A	802	GLN	0	-0.008	0.009	15.546	0.002	0.002	0.000	0.000	0.000	0.000
281	A	803	GLN	0	-0.071	-0.036	16.121	0.021	0.021	0.000	0.000	0.000	0.000
282	A	804	GLY	0	-0.042	-0.019	20.916	0.016	0.016	0.000	0.000	0.000	0.000
283	A	805	LYS	1	0.855	0.945	20.733	0.083	0.083	0.000	0.000	0.000	0.000
284	A	806	PRO	0	0.002	-0.001	25.179	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	807	VAL	0	0.049	0.023	25.362	0.003	0.003	0.000	0.000	0.000	0.000
286	A	808	ASP	-1	-0.918	-0.950	26.080	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	809	ALA	0	0.095	0.038	26.605	0.006	0.006	0.000	0.000	0.000	0.000
288	A	810	GLU	-1	-0.744	-0.853	27.544	0.028	0.028	0.000	0.000	0.000	0.000
289	A	811	ALA	0	-0.025	-0.008	26.021	0.012	0.012	0.000	0.000	0.000	0.000
290	A	812	VAL	0	-0.008	-0.004	22.317	0.014	0.014	0.000	0.000	0.000	0.000
291	A	813	ARG	1	0.860	0.920	23.995	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	814	THR	0	-0.074	-0.055	26.291	0.016	0.016	0.000	0.000	0.000	0.000
293	A	815	ALA	0	-0.015	-0.001	22.177	0.015	0.015	0.000	0.000	0.000	0.000
294	A	816	LEU	0	-0.003	-0.004	19.808	0.025	0.025	0.000	0.000	0.000	0.000
295	A	817	LEU	0	0.007	0.007	22.925	0.017	0.017	0.000	0.000	0.000	0.000
296	A	818	LYS	1	0.854	0.919	25.850	-0.056	-0.056	0.000	0.000	0.000	0.000
297	A	819	THR	0	-0.077	-0.030	20.782	0.015	0.015	0.000	0.000	0.000	0.000
298	A	820	ALA	0	0.005	0.038	21.668	0.032	0.032	0.000	0.000	0.000	0.000
299	A	821	ILE	0	-0.018	-0.011	18.633	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	822	PRO	0	0.000	0.009	23.043	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	823	CYS	0	-0.090	-0.043	25.577	0.017	0.017	0.000	0.000	0.000	0.000
302	A	824	ASP	-1	-0.819	-0.918	26.380	0.175	0.175	0.000	0.000	0.000	0.000
303	A	825	PRO	0	-0.015	-0.016	28.131	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	826	GLU	-1	-1.005	-0.989	30.856	0.131	0.131	0.000	0.000	0.000	0.000
305	A	827	VAL	0	-0.079	-0.026	26.293	0.001	0.001	0.000	0.000	0.000	0.000
306	A	828	VAL	0	-0.044	-0.033	27.878	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	829	GLU	-1	-0.955	-0.976	30.661	0.083	0.083	0.000	0.000	0.000	0.000
308	A	830	GLU	-1	-0.903	-0.955	33.764	0.081	0.081	0.000	0.000	0.000	0.000
309	A	831	PRO	0	0.037	0.002	30.931	0.001	0.001	0.000	0.000	0.000	0.000
310	A	832	GLU	-1	-0.923	-0.950	30.880	0.078	0.078	0.000	0.000	0.000	0.000
311	A	833	ARG	1	0.927	0.956	31.310	-0.085	-0.085	0.000	0.000	0.000	0.000
312	A	835	LEU	0	-0.054	-0.021	27.664	0.002	0.002	0.000	0.000	0.000	0.000
313	A	836	ARG	1	0.834	0.922	27.738	-0.081	-0.081	0.000	0.000	0.000	0.000
314	A	837	GLY	0	0.021	0.008	25.299	0.007	0.007	0.000	0.000	0.000	0.000
315	A	838	PHE	0	-0.012	-0.004	17.234	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	839	VAL	0	0.026	0.004	17.950	0.009	0.009	0.000	0.000	0.000	0.000
317	A	840	ASN	0	-0.012	-0.022	17.096	0.086	0.086	0.000	0.000	0.000	0.000
318	A	841	ILE	0	0.045	0.031	13.139	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	842	PRO	0	0.011	0.001	12.240	-0.037	-0.037	0.000	0.000	0.000	0.000
320	A	843	GLY	0	-0.012	-0.004	14.405	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	844	ALA	0	0.042	0.013	17.736	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	845	MET	0	0.027	0.019	12.528	-0.041	-0.041	0.000	0.000	0.000	0.000
323	A	846	LYS	1	0.888	0.959	16.384	-0.290	-0.290	0.000	0.000	0.000	0.000
324	A	847	VAL	0	-0.075	-0.039	18.231	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	848	LEU	0	-0.010	0.002	19.604	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	849	PHE	0	-0.036	-0.027	16.815	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	850	GLY	0	-0.034	0.001	18.525	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	851	GLN	0	-0.041	-0.017	11.358	-0.034	-0.034	0.000	0.000	0.000	0.000

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