FMO DATABASE

FMODB ID: 59LKZ

Calculation Name: 2V0X-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q61033

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1775534.654977
FMO2-HF: Nuclear repulsion	1699519.968833
FMO2-HF: Total energy	-76014.686143
FMO2-MP2: Total energy	-76232.958411

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:464:ACE )

Summations of interaction energy for fragment #1(A:464:ACE )

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.
6.232	-0.974	14.865	-5.134	-2.526	-0.008

Interaction energy analysis for fragmet #1(A:464:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.060

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	466	SER	0	-0.044	-0.001	3.603	0.902	1.450	-0.008	0.092	-0.633	-0.001
4	A	467	LEU	0	-0.022	0.009	4.376	0.340	0.488	0.000	-0.013	-0.135	0.000
5	A	468	THR	0	-0.019	-0.017	6.443	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	469	THR	0	-0.009	-0.015	9.757	0.023	0.023	0.000	0.000	0.000	0.000
7	A	470	LEU	0	-0.041	-0.015	13.182	0.007	0.007	0.000	0.000	0.000	0.000
8	A	471	GLY	0	0.008	0.015	16.608	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	472	VAL	0	0.026	0.002	17.185	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	473	GLU	-1	-0.939	-0.954	13.451	-0.129	-0.129	0.000	0.000	0.000	0.000
11	A	474	NME	0	-0.038	-0.016	13.694	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	488	ACE	0	0.038	0.007	34.742	0.000	0.000	0.000	0.000	0.000	0.000
13	A	489	PRO	0	-0.034	-0.003	34.200	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	490	SER	0	-0.032	-0.026	34.599	0.005	0.005	0.000	0.000	0.000	0.000
15	A	491	PHE	0	0.020	0.011	27.818	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	492	PRO	0	-0.016	-0.003	31.128	0.005	0.005	0.000	0.000	0.000	0.000
17	A	493	LEU	0	0.013	0.002	31.722	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	494	HIS	0	0.085	0.034	25.372	0.007	0.007	0.000	0.000	0.000	0.000
19	A	495	GLU	-1	-0.853	-0.941	30.502	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	496	SER	0	-0.020	-0.020	28.414	0.005	0.005	0.000	0.000	0.000	0.000
21	A	497	ILE	0	0.000	0.012	29.056	0.005	0.005	0.000	0.000	0.000	0.000
22	A	498	LEU	0	-0.007	0.001	31.973	0.005	0.005	0.000	0.000	0.000	0.000
23	A	499	LYS	1	0.953	0.989	33.163	0.038	0.038	0.000	0.000	0.000	0.000
24	A	500	VAL	0	0.009	0.008	31.153	0.004	0.004	0.000	0.000	0.000	0.000
25	A	501	VAL	0	-0.004	-0.012	34.401	0.004	0.004	0.000	0.000	0.000	0.000
26	A	502	GLU	-1	-0.961	-0.981	37.378	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	503	GLU	-1	-0.951	-0.994	34.863	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	504	GLU	-1	-0.854	-0.932	37.023	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	505	TRP	0	-0.086	-0.061	39.873	0.002	0.002	0.000	0.000	0.000	0.000
30	A	506	GLN	0	-0.050	-0.014	42.121	0.002	0.002	0.000	0.000	0.000	0.000
31	A	507	GLN	0	-0.059	-0.043	43.798	0.001	0.001	0.000	0.000	0.000	0.000
32	A	508	ILE	0	0.009	0.012	44.492	0.000	0.000	0.000	0.000	0.000	0.000
33	A	509	ASP	-1	-0.896	-0.927	45.903	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	510	ARG	1	0.908	0.965	39.486	0.017	0.017	0.000	0.000	0.000	0.000
35	A	511	GLN	0	-0.044	-0.031	43.103	0.000	0.000	0.000	0.000	0.000	0.000
36	A	512	LEU	0	0.011	0.017	40.216	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	513	PRO	0	0.004	0.002	35.771	0.002	0.002	0.000	0.000	0.000	0.000
38	A	514	SER	0	0.026	0.020	36.892	0.000	0.000	0.000	0.000	0.000	0.000
39	A	515	VAL	0	0.075	0.030	32.681	0.000	0.000	0.000	0.000	0.000	0.000
40	A	516	ALA	0	-0.026	-0.018	32.704	0.001	0.001	0.000	0.000	0.000	0.000
41	A	517	CYS	0	-0.045	-0.035	31.338	0.003	0.003	0.000	0.000	0.000	0.000
42	A	518	ARG	1	0.966	0.989	27.738	0.002	0.002	0.000	0.000	0.000	0.000
43	A	519	TYR	0	-0.006	-0.018	26.431	0.001	0.001	0.000	0.000	0.000	0.000
44	A	520	PRO	0	0.015	0.028	29.311	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	521	VAL	0	0.054	0.036	32.036	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	522	SER	0	-0.016	-0.008	31.785	0.003	0.003	0.000	0.000	0.000	0.000
47	A	523	SER	0	-0.001	-0.009	34.206	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	524	ILE	0	0.044	0.015	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	525	GLU	-1	-0.936	-0.969	41.057	0.001	0.001	0.000	0.000	0.000	0.000
50	A	526	ALA	0	0.037	0.015	37.868	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	527	ALA	0	0.010	0.004	39.812	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	528	ARG	1	0.955	0.972	40.961	0.001	0.001	0.000	0.000	0.000	0.000
53	A	529	ILE	0	-0.040	-0.015	41.529	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	530	LEU	0	-0.023	-0.001	37.238	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	531	SER	0	-0.064	-0.018	41.653	0.000	0.000	0.000	0.000	0.000	0.000
56	A	532	VAL	0	0.025	0.003	44.317	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	533	PRO	0	-0.042	-0.005	46.901	0.001	0.001	0.000	0.000	0.000	0.000
58	A	534	LYS	1	0.957	0.959	49.730	0.000	0.000	0.000	0.000	0.000	0.000
59	A	535	VAL	0	0.002	0.009	52.907	0.000	0.000	0.000	0.000	0.000	0.000
60	A	536	ASP	-1	-0.889	-0.940	56.396	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	537	ASP	-1	-0.868	-0.949	58.134	0.000	0.000	0.000	0.000	0.000	0.000
62	A	538	GLU	-1	-0.937	-0.974	60.532	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	539	ILE	0	-0.026	-0.017	60.457	0.000	0.000	0.000	0.000	0.000	0.000
64	A	540	LEU	0	0.003	-0.002	59.170	0.000	0.000	0.000	0.000	0.000	0.000
65	A	541	GLY	0	0.023	0.015	63.235	0.000	0.000	0.000	0.000	0.000	0.000
66	A	542	PHE	0	-0.106	-0.051	66.209	0.000	0.000	0.000	0.000	0.000	0.000
67	A	543	ILE	0	-0.049	-0.015	63.110	0.000	0.000	0.000	0.000	0.000	0.000
68	A	544	SER	0	-0.061	-0.031	65.663	0.000	0.000	0.000	0.000	0.000	0.000
69	A	545	NME	0	-0.034	0.001	68.144	0.000	0.000	0.000	0.000	0.000	0.000
70	A	555	ACE	0	0.051	0.019	70.686	0.000	0.000	0.000	0.000	0.000	0.000
71	A	556	SER	0	-0.032	-0.042	68.739	0.000	0.000	0.000	0.000	0.000	0.000
72	A	557	THR	0	-0.010	-0.005	64.228	0.000	0.000	0.000	0.000	0.000	0.000
73	A	558	GLU	-1	-0.804	-0.890	62.802	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	559	SER	0	-0.027	-0.006	61.625	0.000	0.000	0.000	0.000	0.000	0.000
75	A	560	CYS	0	-0.071	-0.039	59.764	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	561	ASP	-1	-0.830	-0.921	58.580	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	562	LYS	1	0.977	0.998	57.620	0.004	0.004	0.000	0.000	0.000	0.000
78	A	563	HIS	1	0.848	0.928	55.041	0.008	0.008	0.000	0.000	0.000	0.000
79	A	564	LEU	0	-0.011	-0.017	53.846	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	565	ASP	-1	-0.867	-0.922	53.383	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	566	LEU	0	0.006	0.010	49.594	0.000	0.000	0.000	0.000	0.000	0.000
82	A	567	ALA	0	-0.027	-0.013	49.475	0.000	0.000	0.000	0.000	0.000	0.000
83	A	568	LEU	0	0.009	0.000	48.437	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	569	CYS	0	0.005	0.014	48.215	0.000	0.000	0.000	0.000	0.000	0.000
85	A	570	ARG	1	0.902	0.940	45.216	0.009	0.009	0.000	0.000	0.000	0.000
86	A	571	SER	0	-0.035	-0.029	43.821	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	572	TYR	0	-0.054	-0.017	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	573	GLU	-1	-0.909	-0.961	41.457	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	574	ALA	0	-0.034	-0.021	39.558	0.000	0.000	0.000	0.000	0.000	0.000
90	A	575	ALA	0	0.018	-0.001	38.280	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	576	ALA	0	-0.001	0.010	38.338	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	577	SER	0	-0.009	-0.015	35.867	0.001	0.001	0.000	0.000	0.000	0.000
93	A	578	ALA	0	-0.002	0.010	34.016	0.000	0.000	0.000	0.000	0.000	0.000
94	A	579	LEU	0	0.014	0.018	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	580	GLN	0	-0.076	-0.062	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	581	ILE	0	0.025	0.012	28.591	0.002	0.002	0.000	0.000	0.000	0.000
97	A	582	ALA	0	0.020	0.016	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	583	ALA	0	-0.032	-0.021	29.497	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	584	HIS	0	-0.035	-0.036	26.730	0.000	0.000	0.000	0.000	0.000	0.000
100	A	585	THR	0	0.012	0.006	25.081	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	586	ALA	0	-0.038	-0.008	24.929	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	587	PHE	0	-0.033	-0.014	23.496	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	588	VAL	0	0.051	0.026	20.086	0.002	0.002	0.000	0.000	0.000	0.000
104	A	589	ALA	0	0.019	0.015	20.849	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	590	LYS	1	0.910	0.948	21.477	0.030	0.030	0.000	0.000	0.000	0.000
106	A	591	SER	0	-0.043	-0.012	20.036	0.001	0.001	0.000	0.000	0.000	0.000
107	A	592	LEU	0	0.051	0.033	15.659	0.002	0.002	0.000	0.000	0.000	0.000
108	A	593	GLN	0	-0.016	-0.013	17.135	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	594	ALA	0	-0.029	-0.022	19.000	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	595	ASP	-1	-0.850	-0.941	14.266	0.032	0.032	0.000	0.000	0.000	0.000
111	A	596	ILE	0	-0.015	-0.010	14.309	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	597	SER	0	-0.026	-0.004	15.275	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	598	GLN	0	0.011	0.014	15.374	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	599	ALA	0	0.012	-0.010	11.098	0.019	0.019	0.000	0.000	0.000	0.000
115	A	600	ALA	0	-0.010	0.003	12.936	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	601	GLN	0	-0.031	-0.034	15.083	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	602	ILE	0	-0.070	-0.025	11.790	0.018	0.018	0.000	0.000	0.000	0.000
118	A	603	ILE	0	-0.004	-0.006	9.811	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	604	ASN	0	-0.036	-0.014	12.601	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	605	SER	0	-0.086	-0.029	16.191	0.000	0.000	0.000	0.000	0.000	0.000
121	A	606	ASP	-1	-0.862	-0.905	15.651	0.047	0.047	0.000	0.000	0.000	0.000
122	A	607	PRO	0	0.026	0.021	11.561	0.021	0.021	0.000	0.000	0.000	0.000
123	A	608	SER	0	-0.037	-0.047	10.705	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	609	ASP	-1	-0.933	-0.960	10.029	0.281	0.281	0.000	0.000	0.000	0.000
125	A	610	ALA	0	-0.003	-0.017	5.255	0.048	0.048	0.000	0.000	0.000	0.000
126	A	611	GLN	0	0.023	-0.006	4.430	-0.172	-0.121	0.000	-0.015	-0.036	0.000
127	A	612	GLN	0	-0.030	0.001	6.856	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	613	ALA	0	0.062	0.022	8.361	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	614	LEU	0	0.007	0.032	2.009	5.873	-2.080	14.873	-5.198	-1.722	-0.007
130	A	615	ARG	1	0.961	0.999	5.435	-0.513	-0.513	0.000	0.000	0.000	0.000
131	A	616	ILE	0	-0.081	-0.049	7.793	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	617	LEU	0	0.056	0.023	6.774	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	618	ASN	0	0.018	0.028	6.740	-0.137	-0.137	0.000	0.000	0.000	0.000
134	A	619	ARG	1	0.921	0.965	8.307	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	620	THR	0	-0.044	-0.026	10.852	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	621	TYR	0	0.021	0.008	9.803	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	622	ASP	-1	-0.864	-0.923	11.830	0.016	0.016	0.000	0.000	0.000	0.000
138	A	623	ALA	0	0.026	0.008	14.078	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	624	ALA	0	-0.031	-0.023	15.050	0.002	0.002	0.000	0.000	0.000	0.000
140	A	625	SER	0	0.002	-0.010	15.614	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	626	TYR	0	0.028	0.020	17.498	0.008	0.008	0.000	0.000	0.000	0.000
142	A	627	LEU	0	-0.039	-0.019	19.649	0.004	0.004	0.000	0.000	0.000	0.000
143	A	628	CYS	0	-0.046	-0.015	20.475	0.004	0.004	0.000	0.000	0.000	0.000
144	A	629	ASP	-1	-0.863	-0.937	21.494	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	630	ALA	0	-0.003	-0.007	23.743	0.005	0.005	0.000	0.000	0.000	0.000
146	A	631	ALA	0	-0.025	-0.008	25.194	0.003	0.003	0.000	0.000	0.000	0.000
147	A	632	PHE	0	-0.031	-0.035	24.880	0.003	0.003	0.000	0.000	0.000	0.000
148	A	633	ASP	-1	-0.846	-0.888	28.111	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	634	GLU	-1	-0.889	-0.950	29.776	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	635	VAL	0	-0.039	-0.019	30.753	0.002	0.002	0.000	0.000	0.000	0.000
151	A	636	ARG	1	0.881	0.944	31.219	0.029	0.029	0.000	0.000	0.000	0.000
152	A	637	MET	0	0.011	0.006	34.081	0.002	0.002	0.000	0.000	0.000	0.000
153	A	638	SER	0	0.032	0.012	35.634	0.002	0.002	0.000	0.000	0.000	0.000
154	A	639	ALA	0	-0.013	0.002	37.060	0.001	0.001	0.000	0.000	0.000	0.000
155	A	640	CYS	0	0.004	0.009	38.150	0.002	0.002	0.000	0.000	0.000	0.000
156	A	641	ALA	0	0.055	0.026	40.267	0.002	0.002	0.000	0.000	0.000	0.000
157	A	642	MET	0	-0.048	-0.024	40.924	0.000	0.000	0.000	0.000	0.000	0.000
158	A	643	GLY	0	0.017	0.012	42.993	0.001	0.001	0.000	0.000	0.000	0.000
159	A	644	SER	0	0.025	0.000	44.529	0.002	0.002	0.000	0.000	0.000	0.000
160	A	645	SER	0	-0.001	0.012	46.209	0.001	0.001	0.000	0.000	0.000	0.000
161	A	646	THR	0	-0.040	-0.029	46.908	0.001	0.001	0.000	0.000	0.000	0.000
162	A	647	MET	0	0.010	0.006	48.967	0.001	0.001	0.000	0.000	0.000	0.000
163	A	648	GLY	0	0.046	0.015	50.685	0.001	0.001	0.000	0.000	0.000	0.000
164	A	649	ARG	1	0.940	0.961	50.761	0.019	0.019	0.000	0.000	0.000	0.000
165	A	650	ARG	1	0.783	0.880	50.345	0.017	0.017	0.000	0.000	0.000	0.000
166	A	651	TYR	0	0.022	0.002	53.778	0.001	0.001	0.000	0.000	0.000	0.000
167	A	652	LEU	0	0.012	0.000	56.752	0.000	0.000	0.000	0.000	0.000	0.000
168	A	653	TRP	0	-0.043	-0.021	56.699	0.000	0.000	0.000	0.000	0.000	0.000
169	A	654	LEU	0	-0.045	-0.013	58.708	0.000	0.000	0.000	0.000	0.000	0.000
170	A	655	LYS	1	0.877	0.928	61.611	0.010	0.010	0.000	0.000	0.000	0.000
171	A	656	ASP	-1	-0.833	-0.901	63.274	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	657	CYS	0	-0.048	0.013	64.606	0.000	0.000	0.000	0.000	0.000	0.000
173	A	658	LYS	1	0.956	0.954	67.359	0.008	0.008	0.000	0.000	0.000	0.000
174	A	659	ILE	0	0.044	0.019	64.258	0.000	0.000	0.000	0.000	0.000	0.000
175	A	660	SER	0	0.031	0.015	66.876	0.000	0.000	0.000	0.000	0.000	0.000
176	A	661	PRO	0	0.054	0.007	64.020	0.000	0.000	0.000	0.000	0.000	0.000
177	A	662	ALA	0	0.019	0.022	62.223	0.000	0.000	0.000	0.000	0.000	0.000
178	A	663	SER	0	0.063	0.016	61.254	0.000	0.000	0.000	0.000	0.000	0.000
179	A	664	LYS	1	0.864	0.950	60.607	0.008	0.008	0.000	0.000	0.000	0.000
180	A	665	ASN	0	0.024	0.023	56.968	0.000	0.000	0.000	0.000	0.000	0.000
181	A	666	LYS	1	0.949	0.967	56.306	0.011	0.011	0.000	0.000	0.000	0.000
182	A	667	LEU	0	-0.002	-0.005	55.721	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	668	THR	0	-0.036	-0.037	54.088	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	669	VAL	0	0.003	0.004	51.834	0.000	0.000	0.000	0.000	0.000	0.000
185	A	670	ALA	0	-0.028	0.010	50.825	0.000	0.000	0.000	0.000	0.000	0.000
186	A	671	PRO	0	0.067	0.049	46.882	0.000	0.000	0.000	0.000	0.000	0.000
187	A	672	PHE	0	-0.082	-0.019	44.778	0.000	0.000	0.000	0.000	0.000	0.000
188	A	673	LYS	1	0.989	0.990	44.763	0.021	0.021	0.000	0.000	0.000	0.000
189	A	674	GLY	0	0.075	0.046	44.868	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	675	GLY	0	-0.009	-0.002	45.808	0.001	0.001	0.000	0.000	0.000	0.000
191	A	676	THR	0	-0.031	-0.026	48.424	0.001	0.001	0.000	0.000	0.000	0.000
192	A	677	LEU	0	-0.004	0.003	50.675	0.000	0.000	0.000	0.000	0.000	0.000
193	A	678	PHE	0	0.060	0.019	51.939	0.000	0.000	0.000	0.000	0.000	0.000
194	A	679	GLY	0	-0.014	0.012	51.305	0.000	0.000	0.000	0.000	0.000	0.000
195	A	680	GLY	0	-0.028	-0.031	52.130	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	681	GLU	-1	-0.901	-0.937	55.507	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	682	VAL	0	0.005	-0.017	57.570	0.001	0.001	0.000	0.000	0.000	0.000
198	A	683	HIS	0	-0.019	-0.012	59.966	0.001	0.001	0.000	0.000	0.000	0.000
199	A	684	LYS	1	0.906	0.966	61.396	0.014	0.014	0.000	0.000	0.000	0.000
200	A	685	VAL	0	-0.033	-0.017	62.967	0.001	0.001	0.000	0.000	0.000	0.000
201	A	686	NME	0	0.027	0.025	65.521	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:464:ACE )