FMO DATABASE

FMODB ID: LJMQ9

Calculation Name: 3T7J-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T7J

Chain ID: A

ChEMBL ID:

UniProt ID: P38850

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3088688.110815
FMO2-HF: Nuclear repulsion	2991344.113159
FMO2-HF: Total energy	-97343.997656
FMO2-MP2: Total energy	-97631.952146

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:819:ACE )

Summations of interaction energy for fragment #1(A:819: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.
-1.648	-1.129	4.304	-2.526	-2.299	-0.029

Interaction energy analysis for fragmet #1(A:819:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.010

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	821	LYS	1	0.925	0.968	3.626	1.196	2.008	-0.003	-0.377	-0.433	0.001
4	A	822	ALA	0	0.037	0.017	4.231	0.249	0.338	0.000	-0.011	-0.079	0.000
5	A	823	GLU	-1	-0.863	-0.916	4.795	-2.770	-2.700	0.000	-0.024	-0.046	0.000
6	A	824	LYS	1	0.920	0.955	7.155	0.866	0.866	0.000	0.000	0.000	0.000
7	A	825	ILE	0	-0.101	-0.053	8.615	0.175	0.175	0.000	0.000	0.000	0.000
8	A	826	LEU	0	0.049	0.010	8.881	0.116	0.116	0.000	0.000	0.000	0.000
9	A	827	ALA	0	0.033	0.026	11.310	0.059	0.059	0.000	0.000	0.000	0.000
10	A	828	ARG	1	0.786	0.901	13.050	0.336	0.336	0.000	0.000	0.000	0.000
11	A	829	PHE	0	-0.026	0.002	14.357	0.054	0.054	0.000	0.000	0.000	0.000
12	A	830	ASN	0	-0.034	-0.026	16.814	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	831	GLU	-1	-0.899	-0.962	17.904	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	832	LEU	0	-0.083	-0.021	12.254	0.006	0.006	0.000	0.000	0.000	0.000
15	A	833	PRO	0	0.041	0.030	16.420	0.010	0.010	0.000	0.000	0.000	0.000
16	A	834	ASN	0	0.044	0.012	16.237	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	835	TYR	0	-0.066	-0.075	17.083	0.012	0.012	0.000	0.000	0.000	0.000
18	A	836	ASP	-1	-0.954	-0.957	17.797	0.001	0.001	0.000	0.000	0.000	0.000
19	A	837	LEU	0	-0.040	-0.017	17.821	0.014	0.014	0.000	0.000	0.000	0.000
20	A	838	LYS	1	0.871	0.929	17.319	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	839	ALA	0	0.034	0.014	18.463	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	840	VAL	0	0.004	0.015	19.278	0.019	0.019	0.000	0.000	0.000	0.000
23	A	841	CYS	0	0.036	0.018	19.501	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	842	THR	0	-0.036	-0.012	22.569	0.004	0.004	0.000	0.000	0.000	0.000
25	A	843	GLY	0	0.032	0.002	25.939	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	844	CYS	0	-0.065	-0.021	23.796	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	845	PHE	0	0.040	0.012	19.204	0.005	0.005	0.000	0.000	0.000	0.000
28	A	846	HIS	0	-0.026	-0.006	20.564	0.017	0.017	0.000	0.000	0.000	0.000
29	A	847	ASP	-1	-0.911	-0.948	19.547	0.147	0.147	0.000	0.000	0.000	0.000
30	A	848	GLY	0	-0.013	0.010	16.848	0.026	0.026	0.000	0.000	0.000	0.000
31	A	849	PHE	0	-0.009	-0.017	12.781	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	850	ASN	0	0.039	0.020	10.488	0.078	0.078	0.000	0.000	0.000	0.000
33	A	851	GLU	-1	-0.876	-0.959	6.554	1.033	1.033	0.000	0.000	0.000	0.000
34	A	852	VAL	0	-0.028	-0.008	5.761	0.163	0.163	0.000	0.000	0.000	0.000
35	A	853	ASP	-1	-0.793	-0.892	6.808	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	854	ILE	0	0.007	0.003	8.587	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	855	GLU	-1	-0.861	-0.937	2.657	-2.593	-3.045	4.307	-2.114	-1.741	-0.030
38	A	856	ILE	0	0.000	-0.023	6.466	-0.274	-0.274	0.000	0.000	0.000	0.000
39	A	857	LEU	0	-0.019	-0.007	8.921	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	858	ASN	0	-0.006	0.001	7.703	0.037	0.037	0.000	0.000	0.000	0.000
41	A	859	GLN	0	-0.059	-0.038	5.917	0.040	0.040	0.000	0.000	0.000	0.000
42	A	860	LEU	0	0.011	0.023	9.787	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	861	GLY	0	0.025	0.016	12.683	0.027	0.027	0.000	0.000	0.000	0.000
44	A	862	ILE	0	-0.059	-0.021	13.481	0.022	0.022	0.000	0.000	0.000	0.000
45	A	863	LYS	1	0.922	0.961	11.471	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	864	ILE	0	0.011	0.001	13.968	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	865	PHE	0	0.000	-0.001	15.056	0.041	0.041	0.000	0.000	0.000	0.000
48	A	866	ASP	-1	-0.875	-0.927	17.221	0.242	0.242	0.000	0.000	0.000	0.000
49	A	867	ASN	0	-0.066	-0.061	19.449	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	868	ILE	0	0.007	0.007	21.592	0.002	0.002	0.000	0.000	0.000	0.000
51	A	869	LYS	1	0.967	0.996	21.872	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	870	GLU	-1	-0.918	-0.967	24.058	0.056	0.056	0.000	0.000	0.000	0.000
53	A	871	THR	0	-0.058	-0.040	21.497	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	872	ASP	-1	-0.872	-0.941	19.300	0.130	0.130	0.000	0.000	0.000	0.000
55	A	873	LYS	1	0.898	0.960	21.099	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	874	LEU	0	0.028	0.031	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	875	ASN	0	-0.009	-0.008	21.875	0.000	0.000	0.000	0.000	0.000	0.000
58	A	876	CYS	0	0.002	0.021	21.666	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	877	ILE	0	-0.002	0.001	23.434	0.012	0.012	0.000	0.000	0.000	0.000
60	A	878	PHE	0	0.062	0.029	19.345	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	879	ALA	0	0.004	-0.038	24.203	0.009	0.009	0.000	0.000	0.000	0.000
62	A	880	PRO	0	0.011	0.024	27.130	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	881	LYS	1	0.943	0.956	29.336	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	882	ILE	0	0.041	0.040	31.729	0.004	0.004	0.000	0.000	0.000	0.000
65	A	883	LEU	0	-0.048	-0.016	29.791	0.001	0.001	0.000	0.000	0.000	0.000
66	A	884	ARG	1	0.889	0.901	33.735	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	885	THR	0	-0.004	-0.012	29.653	0.000	0.000	0.000	0.000	0.000	0.000
68	A	886	GLU	-1	-0.768	-0.889	30.095	0.077	0.077	0.000	0.000	0.000	0.000
69	A	887	LYS	1	0.922	0.959	22.766	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	888	PHE	0	0.052	0.032	28.507	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	889	LEU	0	0.010	0.015	30.307	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	890	LYS	1	0.869	0.928	29.380	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	891	SER	0	-0.001	0.026	27.838	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	892	LEU	0	-0.010	0.000	29.094	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	893	SER	0	-0.061	-0.054	31.099	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	894	PHE	0	-0.002	-0.004	25.168	0.002	0.002	0.000	0.000	0.000	0.000
77	A	895	GLU	-1	-0.874	-0.894	28.266	0.033	0.033	0.000	0.000	0.000	0.000
78	A	896	PRO	0	-0.039	-0.029	28.112	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	897	LEU	0	-0.007	-0.027	27.052	0.003	0.003	0.000	0.000	0.000	0.000
80	A	898	LYS	1	0.872	0.934	25.119	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	899	PHE	0	0.074	0.032	24.212	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	900	ALA	0	0.025	0.007	26.475	0.008	0.008	0.000	0.000	0.000	0.000
83	A	901	LEU	0	0.007	0.002	23.087	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	902	LYS	1	0.939	0.985	25.893	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	903	PRO	0	0.016	-0.012	22.872	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	904	GLU	-1	-0.867	-0.955	22.226	0.027	0.027	0.000	0.000	0.000	0.000
87	A	905	PHE	0	0.009	0.028	19.313	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	906	ILE	0	0.004	0.005	16.747	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	907	ILE	0	-0.019	-0.008	18.273	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	908	ASP	-1	-0.870	-0.916	19.877	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	909	LEU	0	0.006	0.007	16.292	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	910	LEU	0	0.032	0.009	13.067	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	911	LYS	1	0.803	0.882	16.217	0.012	0.012	0.000	0.000	0.000	0.000
94	A	912	GLN	0	-0.039	-0.030	18.814	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	913	ILE	0	0.042	0.037	12.569	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	914	HIS	0	-0.092	-0.044	11.128	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	915	SER	0	-0.014	0.012	15.565	0.015	0.015	0.000	0.000	0.000	0.000
98	A	916	LYS	1	0.985	0.974	16.796	0.065	0.065	0.000	0.000	0.000	0.000
99	A	917	LYS	1	0.873	0.960	21.371	0.055	0.055	0.000	0.000	0.000	0.000
100	A	918	ASP	-1	-0.851	-0.891	21.816	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	919	LYS	1	0.894	0.925	22.799	0.068	0.068	0.000	0.000	0.000	0.000
102	A	920	LEU	0	0.006	-0.002	21.169	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	921	SER	0	-0.047	-0.030	21.408	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	922	GLN	0	0.059	0.012	20.354	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	923	ILE	0	0.018	0.020	15.788	0.014	0.014	0.000	0.000	0.000	0.000
106	A	924	ASN	0	-0.014	0.004	20.412	0.007	0.007	0.000	0.000	0.000	0.000
107	A	925	ILE	0	-0.003	0.019	21.155	0.009	0.009	0.000	0.000	0.000	0.000
108	A	926	ASN	0	0.037	0.022	22.819	0.000	0.000	0.000	0.000	0.000	0.000
109	A	927	LEU	0	-0.002	-0.026	21.980	0.005	0.005	0.000	0.000	0.000	0.000
110	A	928	PHE	0	-0.011	-0.006	25.671	0.004	0.004	0.000	0.000	0.000	0.000
111	A	929	ASP	-1	-0.847	-0.885	28.555	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	930	TYR	0	-0.117	-0.109	25.242	0.003	0.003	0.000	0.000	0.000	0.000
113	A	931	GLU	-1	-0.892	-0.939	28.410	0.006	0.006	0.000	0.000	0.000	0.000
114	A	932	ILE	0	-0.055	-0.013	28.290	0.001	0.001	0.000	0.000	0.000	0.000
115	A	933	ASN	0	0.011	-0.010	31.863	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	934	GLY	0	-0.018	-0.020	35.627	0.003	0.003	0.000	0.000	0.000	0.000
117	A	935	ILE	0	-0.038	-0.017	32.325	0.001	0.001	0.000	0.000	0.000	0.000
118	A	936	ASN	0	0.081	0.051	34.054	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	937	GLU	-1	-0.816	-0.915	35.350	0.002	0.002	0.000	0.000	0.000	0.000
120	A	938	SER	0	-0.064	-0.035	36.429	0.001	0.001	0.000	0.000	0.000	0.000
121	A	939	ILE	0	0.003	-0.006	35.494	0.001	0.001	0.000	0.000	0.000	0.000
122	A	940	ILE	0	0.089	0.035	30.934	0.002	0.002	0.000	0.000	0.000	0.000
123	A	941	SER	0	-0.040	0.008	33.778	0.001	0.001	0.000	0.000	0.000	0.000
124	A	942	LYS	1	0.948	0.974	35.746	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	943	THR	0	-0.054	-0.031	32.380	0.001	0.001	0.000	0.000	0.000	0.000
126	A	944	LYS	1	0.927	0.950	33.110	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	945	LEU	0	-0.072	-0.015	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	946	PRO	0	0.000	0.006	36.972	0.002	0.002	0.000	0.000	0.000	0.000
129	A	947	THR	0	0.026	0.022	38.659	0.001	0.001	0.000	0.000	0.000	0.000
130	A	948	LYS	1	0.849	0.909	32.673	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	949	VAL	0	-0.018	-0.003	38.799	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	950	PHE	0	-0.015	-0.020	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	951	GLU	-1	-0.833	-0.906	40.262	0.023	0.023	0.000	0.000	0.000	0.000
134	A	952	ARG	1	0.841	0.916	39.352	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	953	ALA	0	-0.052	-0.010	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	954	ASN	0	-0.002	-0.006	46.758	0.000	0.000	0.000	0.000	0.000	0.000
137	A	955	ILE	0	-0.039	-0.015	45.613	0.000	0.000	0.000	0.000	0.000	0.000
138	A	956	ARG	1	0.982	0.994	43.101	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	957	CYS	0	-0.034	-0.010	44.716	0.003	0.003	0.000	0.000	0.000	0.000
140	A	958	ILE	0	0.007	0.014	43.840	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	959	ASN	0	-0.010	-0.006	46.767	0.002	0.002	0.000	0.000	0.000	0.000
142	A	960	LEU	0	0.039	0.018	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	961	VAL	0	-0.032	-0.006	46.462	0.000	0.000	0.000	0.000	0.000	0.000
144	A	962	ASN	0	0.029	-0.021	45.210	0.000	0.000	0.000	0.000	0.000	0.000
145	A	963	ASP	-1	-0.913	-0.943	44.959	0.035	0.035	0.000	0.000	0.000	0.000
146	A	964	ILE	0	0.008	0.013	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	965	PRO	0	-0.007	-0.016	41.882	0.002	0.002	0.000	0.000	0.000	0.000
148	A	966	GLY	0	0.021	0.014	37.766	0.000	0.000	0.000	0.000	0.000	0.000
149	A	967	GLY	0	0.008	0.022	37.313	0.003	0.003	0.000	0.000	0.000	0.000
150	A	968	VAL	0	0.017	-0.026	39.115	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	969	ASP	-1	-0.883	-0.934	35.201	0.060	0.060	0.000	0.000	0.000	0.000
152	A	970	THR	0	0.014	0.019	32.974	0.001	0.001	0.000	0.000	0.000	0.000
153	A	971	ILE	0	-0.021	-0.012	35.005	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	972	GLY	0	0.031	0.006	37.932	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	973	SER	0	-0.011	0.006	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	974	VAL	0	0.012	0.002	33.449	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	975	LEU	0	-0.008	-0.017	34.990	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	976	LYS	1	0.914	0.972	35.760	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	977	ALA	0	0.035	0.036	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	978	HIS	0	-0.091	-0.061	34.223	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	979	GLY	0	0.019	-0.007	37.058	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	980	ILE	0	-0.092	-0.031	39.232	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	981	GLU	-1	-0.882	-0.938	40.031	0.031	0.031	0.000	0.000	0.000	0.000
164	A	982	LYS	1	0.920	0.950	41.561	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	983	ILE	0	-0.034	-0.021	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	984	ASN	0	-0.043	-0.027	43.300	0.003	0.003	0.000	0.000	0.000	0.000
167	A	985	VAL	0	0.028	0.017	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	986	LEU	0	0.000	0.005	46.216	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	987	ARG	1	0.891	0.938	49.017	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	988	SER	0	0.002	0.031	50.505	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	989	LYS	1	0.940	0.928	52.280	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	990	LYS	1	0.952	0.958	50.971	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	991	CYS	0	-0.101	-0.006	53.196	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	992	THR	0	0.071	0.023	55.231	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	993	PHE	0	0.022	-0.006	56.689	0.001	0.001	0.000	0.000	0.000	0.000
176	A	994	GLU	-1	-0.783	-0.880	57.150	0.022	0.022	0.000	0.000	0.000	0.000
177	A	995	ASP	-1	-0.798	-0.873	52.642	0.029	0.029	0.000	0.000	0.000	0.000
178	A	996	ILE	0	-0.102	-0.039	52.233	0.001	0.001	0.000	0.000	0.000	0.000
179	A	997	ILE	0	0.009	0.004	47.626	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	998	PRO	0	-0.018	-0.016	52.156	0.000	0.000	0.000	0.000	0.000	0.000
181	A	999	ASN	0	-0.053	-0.042	49.216	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1000	ASP	-1	-0.953	-0.968	50.901	0.019	0.019	0.000	0.000	0.000	0.000
183	A	1001	VAL	0	-0.031	-0.023	48.267	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1002	NME	0	0.037	0.026	48.089	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1008	ACE	0	-0.005	-0.014	57.356	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1009	ILE	0	0.032	0.017	52.041	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1010	PHE	0	-0.036	-0.017	52.788	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1011	LYS	1	0.988	1.035	53.615	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	1012	TYR	0	-0.047	-0.062	53.668	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1013	VAL	0	0.059	0.027	48.695	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1014	LEU	0	-0.054	-0.031	49.940	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1015	ILE	0	0.027	0.019	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1016	VAL	0	-0.051	-0.042	48.114	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1017	THR	0	0.056	0.028	47.128	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1018	LYS	1	1.002	1.009	49.325	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	1019	ALA	0	0.094	0.044	52.757	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1020	SER	0	-0.086	-0.062	55.628	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1021	GLN	0	-0.011	-0.037	50.794	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1022	VAL	0	0.063	0.048	55.229	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1023	LYS	1	0.976	0.994	57.068	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	1024	LYS	1	0.930	0.980	56.973	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	1025	PHE	0	0.027	0.004	53.071	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1026	THR	0	-0.015	-0.009	58.088	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1027	LYS	1	0.878	0.937	60.530	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	1028	LEU	0	-0.026	-0.013	58.331	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1029	ILE	0	0.042	0.015	56.504	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1030	ASN	0	-0.046	-0.015	61.112	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1031	ASP	-1	-0.874	-0.933	64.381	0.016	0.016	0.000	0.000	0.000	0.000
209	A	1032	ARG	1	0.778	0.871	62.664	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	1033	ASP	-1	-0.775	-0.872	61.019	0.017	0.017	0.000	0.000	0.000	0.000
211	A	1034	LYS	1	0.968	0.998	63.412	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	1035	ASN	0	-0.045	-0.043	65.591	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1036	GLU	-1	-0.826	-0.908	60.085	0.016	0.016	0.000	0.000	0.000	0.000
214	A	1037	THR	0	-0.029	0.016	58.101	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1038	ILE	0	-0.046	-0.028	56.312	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1039	LEU	0	0.011	0.020	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1040	ILE	0	-0.021	-0.010	52.356	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1041	VAL	0	0.021	0.013	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1042	GLU	-1	-0.842	-0.936	47.844	0.026	0.026	0.000	0.000	0.000	0.000
220	A	1043	TRP	0	0.102	0.027	37.866	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1044	ASN	0	0.013	0.016	43.182	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1045	TRP	0	0.068	0.044	44.401	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1046	CYS	0	-0.018	0.015	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1047	VAL	0	-0.022	-0.006	38.829	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1048	GLU	-1	-0.916	-0.967	40.099	0.025	0.025	0.000	0.000	0.000	0.000
226	A	1049	SER	0	0.008	-0.010	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	1050	ILE	0	-0.025	-0.009	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1051	PHE	0	-0.010	-0.015	35.689	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1052	HIS	0	-0.028	-0.011	38.666	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	1053	LEU	0	-0.057	-0.015	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1054	ASN	0	-0.037	-0.038	39.978	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	1055	VAL	0	0.018	0.020	43.728	0.001	0.001	0.000	0.000	0.000	0.000
233	A	1056	ASP	-1	-0.833	-0.912	46.285	0.013	0.013	0.000	0.000	0.000	0.000
234	A	1057	PHE	0	-0.031	-0.039	49.338	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1058	THR	0	-0.033	-0.005	52.197	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1059	SER	0	-0.008	0.018	50.449	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1060	LYS	1	0.898	0.951	53.036	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	1061	LYS	1	0.973	0.978	46.604	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	1062	ASN	0	-0.024	-0.013	47.895	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1063	VAL	0	0.041	0.041	50.453	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1064	LEU	0	-0.044	-0.034	52.015	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1065	TYR	0	-0.025	-0.030	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1066	GLN	0	0.013	0.004	55.883	0.001	0.001	0.000	0.000	0.000	0.000
244	A	1067	LYS	1	0.855	0.948	57.788	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	1068	LYS	1	1.009	0.981	57.171	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	1069	ASN	0	0.010	0.004	60.813	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1070	NME	0	0.023	0.027	63.654	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:819:ACE )