FMO DATABASE

FMODB ID: Q899Y

Calculation Name: 2Y9Y-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y9Y

Chain ID: A

ChEMBL ID:

UniProt ID: P43596

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	279
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3399490.551524
FMO2-HF: Nuclear repulsion	3284502.875607
FMO2-HF: Total energy	-114987.675918
FMO2-MP2: Total energy	-115324.871301

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:790:ACE )

Summations of interaction energy for fragment #1(A:790: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.
0.902	1.9	-0.007	-0.443	-0.548	-0.001

Interaction energy analysis for fragmet #1(A:790:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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	792	THR	0	0.023	0.006	3.813	0.755	1.753	-0.007	-0.443	-0.548	-0.001
4	A	793	PRO	0	0.033	0.023	6.065	0.203	0.203	0.000	0.000	0.000	0.000
5	A	794	SER	0	0.012	0.002	7.300	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	795	HIS	0	-0.060	-0.020	10.031	0.007	0.007	0.000	0.000	0.000	0.000
7	A	796	PRO	0	0.042	0.017	9.645	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	797	ARG	1	0.919	0.975	12.665	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	798	MET	0	0.012	0.004	15.754	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	799	PRO	0	0.037	0.027	19.324	0.009	0.009	0.000	0.000	0.000	0.000
11	A	800	LYS	1	0.892	0.940	21.682	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	801	PRO	0	0.002	0.005	23.232	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	802	HIS	0	0.031	0.014	26.174	0.003	0.003	0.000	0.000	0.000	0.000
14	A	803	VAL	0	-0.015	-0.015	28.976	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	804	PHE	0	0.010	0.018	31.645	0.000	0.000	0.000	0.000	0.000	0.000
16	A	805	HIS	0	-0.038	0.012	35.299	0.000	0.000	0.000	0.000	0.000	0.000
17	A	806	SER	0	0.056	-0.009	37.171	0.001	0.001	0.000	0.000	0.000	0.000
18	A	807	HIS	0	0.068	0.035	40.862	0.000	0.000	0.000	0.000	0.000	0.000
19	A	808	GLN	0	0.014	0.016	40.613	0.000	0.000	0.000	0.000	0.000	0.000
20	A	809	LEU	0	-0.043	-0.009	43.149	0.000	0.000	0.000	0.000	0.000	0.000
21	A	810	GLN	0	0.077	0.011	37.246	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	811	PRO	0	0.004	0.015	40.150	0.001	0.001	0.000	0.000	0.000	0.000
23	A	812	PRO	0	0.010	-0.001	40.138	0.001	0.001	0.000	0.000	0.000	0.000
24	A	813	GLN	0	0.043	0.031	40.019	0.000	0.000	0.000	0.000	0.000	0.000
25	A	814	LEU	0	0.018	0.003	35.998	0.002	0.002	0.000	0.000	0.000	0.000
26	A	815	GLN	0	0.013	0.009	34.740	0.003	0.003	0.000	0.000	0.000	0.000
27	A	816	VAL	0	0.018	0.010	33.789	0.003	0.003	0.000	0.000	0.000	0.000
28	A	817	LEU	0	0.031	0.008	33.577	0.004	0.004	0.000	0.000	0.000	0.000
29	A	818	TYR	0	0.079	0.040	29.628	0.003	0.003	0.000	0.000	0.000	0.000
30	A	819	GLU	-1	-1.037	-1.022	29.214	0.034	0.034	0.000	0.000	0.000	0.000
31	A	820	LYS	1	0.943	0.970	29.449	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	821	GLU	-1	-0.787	-0.904	26.127	0.038	0.038	0.000	0.000	0.000	0.000
33	A	822	ARG	1	0.921	0.997	24.608	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	823	MET	0	-0.060	-0.029	24.311	0.002	0.002	0.000	0.000	0.000	0.000
35	A	824	TRP	0	-0.002	0.011	21.881	0.016	0.016	0.000	0.000	0.000	0.000
36	A	825	THR	0	-0.087	-0.060	19.692	0.013	0.013	0.000	0.000	0.000	0.000
37	A	826	ALA	0	0.020	0.008	18.912	0.005	0.005	0.000	0.000	0.000	0.000
38	A	827	LYS	1	0.884	0.958	18.484	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	828	LYS	1	0.922	0.968	16.071	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	829	THR	0	-0.075	-0.042	13.941	0.039	0.039	0.000	0.000	0.000	0.000
41	A	830	GLY	0	0.011	0.026	13.923	0.030	0.030	0.000	0.000	0.000	0.000
42	A	831	TYR	0	-0.060	-0.048	15.252	0.012	0.012	0.000	0.000	0.000	0.000
43	A	832	VAL	0	-0.036	-0.016	17.890	0.004	0.004	0.000	0.000	0.000	0.000
44	A	833	PRO	0	-0.012	-0.002	19.952	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	834	THR	0	0.003	0.016	21.787	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	835	MET	0	0.003	-0.036	24.704	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	836	ASP	-1	-0.906	-0.947	24.413	0.022	0.022	0.000	0.000	0.000	0.000
48	A	837	ASP	-1	-0.844	-0.922	23.997	0.053	0.053	0.000	0.000	0.000	0.000
49	A	838	VAL	0	0.013	-0.003	27.253	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	839	LYS	1	0.974	0.981	30.338	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	840	ALA	0	-0.028	-0.014	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	841	ALA	0	-0.052	-0.016	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	842	TYR	0	0.018	0.010	32.690	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	843	GLY	0	-0.018	0.009	35.014	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	844	LYS	1	0.945	0.954	36.533	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	845	ILE	0	-0.025	-0.002	36.969	0.002	0.002	0.000	0.000	0.000	0.000
57	A	846	SER	0	0.005	0.014	38.117	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	847	ASP	-1	-0.867	-0.946	38.626	0.027	0.027	0.000	0.000	0.000	0.000
59	A	848	GLN	0	0.004	-0.011	38.223	0.004	0.004	0.000	0.000	0.000	0.000
60	A	849	GLU	-1	-1.045	-1.015	38.900	0.031	0.031	0.000	0.000	0.000	0.000
61	A	850	GLU	-1	-0.837	-0.913	33.462	0.039	0.039	0.000	0.000	0.000	0.000
62	A	851	GLN	0	0.042	0.004	33.220	0.004	0.004	0.000	0.000	0.000	0.000
63	A	852	LYS	1	0.959	0.973	32.952	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	853	GLU	-1	-0.809	-0.899	33.564	0.037	0.037	0.000	0.000	0.000	0.000
65	A	854	LYS	1	0.842	0.924	29.095	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	855	LEU	0	-0.072	-0.032	28.778	0.008	0.008	0.000	0.000	0.000	0.000
67	A	856	GLU	-1	-0.909	-0.943	30.813	0.049	0.049	0.000	0.000	0.000	0.000
68	A	857	LEU	0	-0.039	-0.022	28.222	0.005	0.005	0.000	0.000	0.000	0.000
69	A	858	LEU	0	0.006	0.004	24.452	0.004	0.004	0.000	0.000	0.000	0.000
70	A	859	LYS	1	0.934	0.952	25.898	-0.067	-0.067	0.000	0.000	0.000	0.000
71	A	860	LEU	0	0.006	-0.001	28.204	0.004	0.004	0.000	0.000	0.000	0.000
72	A	861	SER	0	-0.028	0.003	23.288	0.004	0.004	0.000	0.000	0.000	0.000
73	A	862	VAL	0	0.000	-0.003	23.620	0.008	0.008	0.000	0.000	0.000	0.000
74	A	863	ASN	0	-0.026	-0.026	24.938	0.013	0.013	0.000	0.000	0.000	0.000
75	A	864	ASN	0	-0.056	-0.022	25.429	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	865	SER	0	0.003	-0.006	26.077	0.007	0.007	0.000	0.000	0.000	0.000
77	A	866	GLN	0	0.010	-0.008	23.907	0.007	0.007	0.000	0.000	0.000	0.000
78	A	867	PRO	0	-0.059	-0.038	25.040	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	868	LEU	0	0.020	0.018	27.821	0.000	0.000	0.000	0.000	0.000	0.000
80	A	869	THR	0	0.038	0.039	31.354	0.001	0.001	0.000	0.000	0.000	0.000
81	A	870	GLU	-1	-0.905	-0.946	33.466	0.028	0.028	0.000	0.000	0.000	0.000
82	A	871	GLU	-1	-0.989	-1.003	34.530	0.024	0.024	0.000	0.000	0.000	0.000
83	A	872	GLU	-1	-0.895	-0.982	34.519	0.036	0.036	0.000	0.000	0.000	0.000
84	A	873	GLU	-1	-0.899	-0.972	30.214	0.030	0.030	0.000	0.000	0.000	0.000
85	A	874	LYS	1	0.889	0.943	34.204	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	875	MET	0	0.009	0.033	37.119	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	876	LYS	1	0.851	0.949	28.884	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	877	ALA	0	0.047	0.020	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	878	ASP	-1	-0.879	-0.941	37.251	0.010	0.010	0.000	0.000	0.000	0.000
90	A	879	TRP	0	0.015	-0.027	38.155	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	880	GLU	-1	-0.972	-0.999	34.398	0.005	0.005	0.000	0.000	0.000	0.000
92	A	881	SER	0	-0.045	-0.009	38.590	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	882	GLU	-1	-0.992	-0.991	40.925	0.007	0.007	0.000	0.000	0.000	0.000
94	A	883	GLY	0	-0.066	-0.034	41.170	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	884	PHE	0	0.003	0.003	41.510	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	885	THR	0	-0.015	-0.020	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	886	ASN	0	-0.044	-0.015	38.585	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	887	TRP	0	0.028	0.018	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	888	ASN	0	0.025	0.021	39.231	0.001	0.001	0.000	0.000	0.000	0.000
100	A	889	LYS	1	0.961	0.987	40.159	0.009	0.009	0.000	0.000	0.000	0.000
101	A	890	LEU	0	-0.020	-0.021	41.898	0.001	0.001	0.000	0.000	0.000	0.000
102	A	891	GLU	-1	-0.879	-0.951	42.732	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	892	PHE	0	0.059	0.016	44.636	0.000	0.000	0.000	0.000	0.000	0.000
104	A	893	ARG	1	0.948	0.966	46.154	0.010	0.010	0.000	0.000	0.000	0.000
105	A	894	LYS	1	0.984	1.000	48.051	0.015	0.015	0.000	0.000	0.000	0.000
106	A	895	PHE	0	0.071	0.043	49.625	0.000	0.000	0.000	0.000	0.000	0.000
107	A	896	ILE	0	-0.061	-0.016	50.079	0.001	0.001	0.000	0.000	0.000	0.000
108	A	897	THR	0	-0.023	-0.024	52.054	0.000	0.000	0.000	0.000	0.000	0.000
109	A	898	VAL	0	-0.023	-0.013	53.830	0.000	0.000	0.000	0.000	0.000	0.000
110	A	899	SER	0	0.006	-0.011	55.069	0.000	0.000	0.000	0.000	0.000	0.000
111	A	900	GLY	0	0.011	0.019	57.632	0.001	0.001	0.000	0.000	0.000	0.000
112	A	901	LYS	1	0.853	0.916	59.666	0.008	0.008	0.000	0.000	0.000	0.000
113	A	902	TYR	0	-0.032	-0.009	58.478	0.000	0.000	0.000	0.000	0.000	0.000
114	A	903	GLY	0	-0.022	0.012	61.460	0.000	0.000	0.000	0.000	0.000	0.000
115	A	904	ARG	1	0.897	0.946	60.051	0.002	0.002	0.000	0.000	0.000	0.000
116	A	905	ASN	0	-0.015	0.004	59.624	0.000	0.000	0.000	0.000	0.000	0.000
117	A	906	SER	0	-0.028	-0.020	60.819	0.000	0.000	0.000	0.000	0.000	0.000
118	A	907	ILE	0	0.018	-0.007	56.347	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	908	GLN	0	0.018	0.001	57.363	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	909	ALA	0	-0.006	0.004	58.490	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	910	ILE	0	0.030	0.023	55.163	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	911	ALA	0	-0.066	-0.042	53.689	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	912	ARG	1	1.001	1.004	53.939	0.011	0.011	0.000	0.000	0.000	0.000
124	A	913	GLU	-1	-0.951	-0.972	54.769	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	914	LEU	0	-0.060	-0.060	49.749	0.000	0.000	0.000	0.000	0.000	0.000
126	A	915	ALA	0	-0.027	0.013	49.930	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	916	PRO	0	-0.005	0.008	45.461	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	917	GLY	0	0.066	0.046	43.256	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	918	LYS	1	0.937	0.954	42.411	0.016	0.016	0.000	0.000	0.000	0.000
130	A	919	THR	0	0.023	0.028	46.799	0.000	0.000	0.000	0.000	0.000	0.000
131	A	920	LEU	0	0.059	0.011	50.538	0.000	0.000	0.000	0.000	0.000	0.000
132	A	921	GLU	-1	-0.897	-0.970	51.009	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	922	GLU	-1	-0.892	-0.940	45.513	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	923	VAL	0	-0.011	0.001	49.283	0.001	0.001	0.000	0.000	0.000	0.000
135	A	924	ARG	1	0.944	0.973	51.472	0.005	0.005	0.000	0.000	0.000	0.000
136	A	925	ALA	0	-0.070	-0.038	49.574	0.001	0.001	0.000	0.000	0.000	0.000
137	A	926	TYR	0	0.098	0.051	45.825	0.001	0.001	0.000	0.000	0.000	0.000
138	A	927	ALA	0	0.019	0.022	49.723	0.001	0.001	0.000	0.000	0.000	0.000
139	A	928	LYS	1	0.873	0.923	53.224	0.003	0.003	0.000	0.000	0.000	0.000
140	A	929	ALA	0	0.024	0.016	49.389	0.001	0.001	0.000	0.000	0.000	0.000
141	A	930	PHE	0	-0.010	-0.008	50.182	0.001	0.001	0.000	0.000	0.000	0.000
142	A	931	TRP	0	0.001	-0.006	51.724	0.001	0.001	0.000	0.000	0.000	0.000
143	A	932	SER	0	-0.055	-0.028	53.882	0.001	0.001	0.000	0.000	0.000	0.000
144	A	933	ASN	0	-0.059	-0.030	48.736	0.001	0.001	0.000	0.000	0.000	0.000
145	A	934	ILE	0	0.017	0.022	50.419	0.000	0.000	0.000	0.000	0.000	0.000
146	A	935	GLU	-1	-0.891	-0.964	51.303	0.003	0.003	0.000	0.000	0.000	0.000
147	A	936	ARG	1	0.869	0.980	44.646	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	937	ILE	0	-0.046	-0.043	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	938	GLU	-1	-1.014	-1.008	43.425	0.001	0.001	0.000	0.000	0.000	0.000
150	A	939	ASP	-1	-0.828	-0.910	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	940	TYR	0	-0.024	-0.024	49.445	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	941	GLU	-1	-0.942	-0.971	52.933	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	942	LYS	1	0.907	0.933	52.603	0.004	0.004	0.000	0.000	0.000	0.000
154	A	943	TYR	0	0.007	0.003	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	944	LEU	0	0.047	0.023	53.737	0.000	0.000	0.000	0.000	0.000	0.000
156	A	945	LYS	1	0.995	1.009	56.409	0.001	0.001	0.000	0.000	0.000	0.000
157	A	946	ILE	0	-0.071	-0.037	53.769	0.000	0.000	0.000	0.000	0.000	0.000
158	A	947	ILE	0	-0.021	0.012	54.247	0.000	0.000	0.000	0.000	0.000	0.000
159	A	948	GLU	-1	-0.866	-0.938	58.522	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	949	ASN	0	0.062	0.041	61.582	0.000	0.000	0.000	0.000	0.000	0.000
161	A	950	GLU	-1	-0.908	-0.975	60.805	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	951	GLU	-1	-0.835	-0.920	61.528	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	952	GLU	-1	-0.905	-0.953	64.927	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	953	LYS	1	0.836	0.913	66.346	0.004	0.004	0.000	0.000	0.000	0.000
165	A	954	ILE	0	0.012	0.031	64.058	0.000	0.000	0.000	0.000	0.000	0.000
166	A	955	LYS	1	0.944	0.958	67.531	0.003	0.003	0.000	0.000	0.000	0.000
167	A	956	ARG	1	0.870	0.939	70.706	0.004	0.004	0.000	0.000	0.000	0.000
168	A	957	VAL	0	0.028	0.019	70.543	0.000	0.000	0.000	0.000	0.000	0.000
169	A	958	LYS	1	0.951	0.963	69.942	0.005	0.005	0.000	0.000	0.000	0.000
170	A	959	MET	0	0.005	0.019	73.801	0.000	0.000	0.000	0.000	0.000	0.000
171	A	960	GLN	0	-0.013	-0.018	75.999	0.000	0.000	0.000	0.000	0.000	0.000
172	A	961	GLN	0	0.062	0.032	76.407	0.000	0.000	0.000	0.000	0.000	0.000
173	A	962	GLU	-1	-0.978	-0.999	78.029	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	963	ALA	0	0.015	0.000	79.885	0.000	0.000	0.000	0.000	0.000	0.000
175	A	964	LEU	0	0.000	0.006	81.432	0.000	0.000	0.000	0.000	0.000	0.000
176	A	965	ARG	1	0.936	0.967	81.774	0.003	0.003	0.000	0.000	0.000	0.000
177	A	966	ARG	1	0.929	0.967	81.932	0.003	0.003	0.000	0.000	0.000	0.000
178	A	967	LYS	1	0.865	0.958	86.179	0.003	0.003	0.000	0.000	0.000	0.000
179	A	968	LEU	0	0.026	-0.005	86.442	0.000	0.000	0.000	0.000	0.000	0.000
180	A	969	SER	0	-0.103	-0.037	88.122	0.000	0.000	0.000	0.000	0.000	0.000
181	A	970	GLU	-1	-0.916	-0.951	90.546	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	971	TYR	0	-0.021	-0.026	91.717	0.000	0.000	0.000	0.000	0.000	0.000
183	A	972	LYS	1	0.952	0.983	94.200	0.003	0.003	0.000	0.000	0.000	0.000
184	A	973	ASN	0	0.058	0.022	95.637	0.000	0.000	0.000	0.000	0.000	0.000
185	A	974	PRO	0	0.034	0.016	91.613	0.000	0.000	0.000	0.000	0.000	0.000
186	A	975	PHE	0	-0.017	-0.018	92.149	0.000	0.000	0.000	0.000	0.000	0.000
187	A	976	PHE	0	-0.002	-0.001	94.227	0.000	0.000	0.000	0.000	0.000	0.000
188	A	977	ASP	-1	-0.893	-0.947	97.180	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	978	LEU	0	-0.060	-0.003	89.399	0.000	0.000	0.000	0.000	0.000	0.000
190	A	979	LYS	1	0.957	0.967	93.787	0.003	0.003	0.000	0.000	0.000	0.000
191	A	980	LEU	0	-0.030	-0.013	88.238	0.000	0.000	0.000	0.000	0.000	0.000
192	A	981	LYS	1	0.943	0.979	90.877	0.003	0.003	0.000	0.000	0.000	0.000
193	A	982	HIS	0	0.065	0.025	87.726	0.000	0.000	0.000	0.000	0.000	0.000
194	A	983	PRO	0	-0.043	-0.042	86.293	0.000	0.000	0.000	0.000	0.000	0.000
195	A	984	PRO	0	0.009	0.004	87.604	0.000	0.000	0.000	0.000	0.000	0.000
196	A	985	SER	0	-0.009	0.005	86.642	0.000	0.000	0.000	0.000	0.000	0.000
197	A	986	SER	0	-0.030	-0.037	88.698	0.000	0.000	0.000	0.000	0.000	0.000
198	A	987	ASN	0	-0.011	0.002	84.212	0.000	0.000	0.000	0.000	0.000	0.000
199	A	988	ASN	0	0.034	0.028	83.305	0.000	0.000	0.000	0.000	0.000	0.000
200	A	989	LYS	1	1.001	0.995	87.048	0.005	0.005	0.000	0.000	0.000	0.000
201	A	990	ARG	1	0.922	0.965	87.678	0.004	0.004	0.000	0.000	0.000	0.000
202	A	991	THR	0	-0.062	-0.040	85.905	0.000	0.000	0.000	0.000	0.000	0.000
203	A	992	TYR	0	0.048	0.034	82.259	0.000	0.000	0.000	0.000	0.000	0.000
204	A	993	SER	0	0.034	0.023	88.935	0.000	0.000	0.000	0.000	0.000	0.000
205	A	994	GLU	-1	-0.927	-0.977	90.963	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	995	GLU	-1	-0.946	-0.991	92.089	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	996	GLU	-1	-0.778	-0.871	88.745	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	997	ASP	-1	-0.760	-0.877	86.937	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	998	ARG	1	0.851	0.946	87.259	0.004	0.004	0.000	0.000	0.000	0.000
210	A	999	PHE	0	0.038	0.007	86.565	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1000	ILE	0	0.003	-0.015	83.363	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1001	LEU	0	-0.019	-0.001	83.475	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1002	LEU	0	-0.023	-0.014	84.389	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1003	MET	0	-0.003	0.018	83.088	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1004	LEU	0	0.006	0.004	78.586	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1005	PHE	0	-0.051	-0.025	80.119	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1006	LYS	1	0.875	0.953	82.156	0.006	0.006	0.000	0.000	0.000	0.000
218	A	1007	TYR	0	-0.002	-0.006	77.503	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1008	GLY	0	-0.038	0.008	76.768	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1009	LEU	0	-0.047	-0.035	74.581	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1010	ASP	-1	-0.869	-0.932	70.745	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	1011	ARG	1	0.856	0.916	62.482	0.009	0.009	0.000	0.000	0.000	0.000
223	A	1012	ASP	-1	-0.946	-0.975	65.121	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	1013	ASP	-1	-0.892	-0.944	68.455	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	1014	VAL	0	0.089	0.055	71.146	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1015	TYR	0	-0.008	-0.023	74.604	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1016	GLU	-1	-0.978	-0.985	71.799	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	1017	LEU	0	0.096	0.060	75.902	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1018	VAL	0	-0.028	0.004	78.356	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1019	ARG	1	0.828	0.896	76.206	0.009	0.009	0.000	0.000	0.000	0.000
231	A	1020	ASP	-1	-0.871	-0.928	78.575	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	1021	GLU	-1	-0.812	-0.925	81.708	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	1022	ILE	0	-0.121	-0.068	83.708	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1023	ARG	1	0.861	0.920	80.524	0.008	0.008	0.000	0.000	0.000	0.000
235	A	1024	ASP	-1	-0.879	-0.934	84.340	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	1025	CYS	0	-0.091	-0.024	87.373	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1026	PRO	0	0.045	-0.001	90.301	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1027	LEU	0	0.028	0.030	93.358	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1028	PHE	0	-0.029	-0.036	90.275	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1029	GLU	-1	-0.945	-0.972	91.691	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	1030	LEU	0	0.013	-0.001	93.404	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1031	ASH	0	-0.096	-0.064	91.494	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1032	PHE	0	0.044	-0.003	90.278	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1033	TYR	0	0.003	0.016	85.428	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1034	PHE	0	0.028	0.021	86.603	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1035	ARG	1	0.936	0.987	85.650	0.006	0.006	0.000	0.000	0.000	0.000
247	A	1036	SER	0	-0.098	-0.048	84.311	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1037	ARG	1	0.823	0.923	81.616	0.007	0.007	0.000	0.000	0.000	0.000
249	A	1038	THR	0	0.048	0.022	77.064	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1039	PRO	0	0.104	0.029	74.766	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1040	VAL	0	0.031	0.028	72.475	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1041	GLU	-1	-0.995	-1.010	75.056	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	1042	LEU	0	0.009	0.020	78.111	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1043	ALA	0	0.062	0.017	75.226	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1044	ARG	1	0.868	0.950	75.003	0.007	0.007	0.000	0.000	0.000	0.000
256	A	1045	ARG	1	0.837	0.897	77.683	0.005	0.005	0.000	0.000	0.000	0.000
257	A	1046	GLY	0	0.091	0.042	79.359	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1047	ASN	0	0.053	0.020	74.233	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1048	THR	0	-0.067	-0.025	77.710	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1049	LEU	0	-0.026	-0.007	80.476	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1050	LEU	0	0.042	0.033	77.273	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1051	GLN	0	-0.040	-0.022	76.038	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1052	CYS	0	-0.073	-0.017	79.745	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1053	LEU	0	-0.005	0.003	82.568	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1054	GLU	-1	-0.796	-0.909	77.444	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	1055	LYS	1	0.828	0.912	81.117	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1056	GLU	-1	-0.825	-0.900	83.486	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	1057	PHE	0	-0.060	-0.029	84.231	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1058	ASN	0	0.028	-0.004	81.392	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1059	ALA	0	0.022	0.008	82.452	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1060	GLY	0	-0.014	-0.001	84.543	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1061	ILE	0	-0.080	-0.034	78.346	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1062	VAL	0	-0.019	-0.012	78.819	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1063	LEU	0	-0.059	-0.018	77.084	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1064	ASP	-1	-0.891	-0.946	78.188	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1065	ASP	-1	-0.970	-0.984	74.849	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1066	ALA	0	-0.006	0.005	76.605	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1067	THR	0	-0.042	-0.019	74.523	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1068	NME	0	-0.006	-0.005	76.553	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:790:ACE )