FMO DATABASE

FMODB ID: K9383

Calculation Name: 3CQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CQC

Chain ID: A

ChEMBL ID:

UniProt ID: P57740

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3125990.708523
FMO2-HF: Nuclear repulsion	3023656.319476
FMO2-HF: Total energy	-102334.389047
FMO2-MP2: Total energy	-102629.51759

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:667:GLU)

Summations of interaction energy for fragment #1(A:667:GLU)

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.
-96.133	-90.815	0.188	-2.325	-3.18	0.018

Interaction energy analysis for fragmet #1(A:667:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.967

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	669	ARG	1	0.789	0.865	3.840	-41.911	-40.191	0.034	-0.772	-0.982	0.005
4	A	670	LEU	0	0.013	0.024	3.521	-5.407	-4.733	0.012	-0.210	-0.476	0.000
5	A	671	LYS	1	0.811	0.901	4.156	-43.897	-43.452	0.000	-0.058	-0.387	0.000
6	A	672	ILE	0	0.055	0.014	6.591	-3.914	-3.914	0.000	0.000	0.000	0.000
7	A	673	ASP	-1	-0.758	-0.874	8.646	26.366	26.366	0.000	0.000	0.000	0.000
8	A	674	VAL	0	-0.070	-0.028	9.249	-2.160	-2.160	0.000	0.000	0.000	0.000
9	A	675	ILE	0	0.027	0.017	11.163	-1.593	-1.593	0.000	0.000	0.000	0.000
10	A	676	ASP	-1	-0.789	-0.876	13.402	20.392	20.392	0.000	0.000	0.000	0.000
11	A	677	TRP	0	-0.057	-0.030	14.359	-1.581	-1.581	0.000	0.000	0.000	0.000
12	A	678	LEU	0	-0.031	-0.016	14.124	-1.032	-1.032	0.000	0.000	0.000	0.000
13	A	679	VAL	0	-0.017	-0.005	17.188	-0.943	-0.943	0.000	0.000	0.000	0.000
14	A	680	PHE	0	-0.051	-0.015	19.171	-1.002	-1.002	0.000	0.000	0.000	0.000
15	A	681	ASP	-1	-0.810	-0.899	21.164	11.829	11.829	0.000	0.000	0.000	0.000
16	A	682	PRO	0	0.006	-0.009	22.943	0.331	0.331	0.000	0.000	0.000	0.000
17	A	683	ALA	0	-0.035	-0.006	25.443	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	684	GLN	0	-0.063	-0.028	20.335	0.235	0.235	0.000	0.000	0.000	0.000
19	A	685	ARG	1	0.782	0.867	20.884	-12.716	-12.716	0.000	0.000	0.000	0.000
20	A	686	ALA	0	0.050	0.010	20.862	0.584	0.584	0.000	0.000	0.000	0.000
21	A	687	GLU	-1	-0.826	-0.907	17.924	16.992	16.992	0.000	0.000	0.000	0.000
22	A	688	ALA	0	0.001	-0.006	16.549	1.232	1.232	0.000	0.000	0.000	0.000
23	A	689	LEU	0	0.010	0.019	15.994	1.299	1.299	0.000	0.000	0.000	0.000
24	A	690	LYS	1	0.823	0.917	16.492	-13.717	-13.717	0.000	0.000	0.000	0.000
25	A	691	GLN	0	-0.061	-0.050	12.760	2.467	2.467	0.000	0.000	0.000	0.000
26	A	692	GLY	0	0.051	0.018	11.723	2.513	2.513	0.000	0.000	0.000	0.000
27	A	693	ASN	0	-0.018	-0.021	11.986	2.289	2.289	0.000	0.000	0.000	0.000
28	A	694	ALA	0	-0.016	-0.002	11.685	1.227	1.227	0.000	0.000	0.000	0.000
29	A	695	ILE	0	-0.025	0.002	6.584	3.229	3.229	0.000	0.000	0.000	0.000
30	A	696	MET	0	0.003	0.007	8.195	2.952	2.952	0.000	0.000	0.000	0.000
31	A	697	ARG	1	0.859	0.920	10.784	-20.980	-20.980	0.000	0.000	0.000	0.000
32	A	698	LYS	1	0.803	0.882	5.659	-31.678	-31.678	0.000	0.000	0.000	0.000
33	A	699	PHE	0	0.001	0.001	4.025	-0.760	-0.395	0.000	-0.115	-0.250	0.001
34	A	700	LEU	0	0.028	0.011	8.416	-1.337	-1.337	0.000	0.000	0.000	0.000
35	A	701	ALA	0	-0.008	0.002	10.478	-1.452	-1.452	0.000	0.000	0.000	0.000
36	A	702	SER	0	-0.071	-0.042	7.738	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	703	LYS	1	0.805	0.888	9.969	-19.182	-19.182	0.000	0.000	0.000	0.000
38	A	704	LYS	1	0.857	0.930	2.909	-85.807	-83.693	0.142	-1.170	-1.085	0.012
39	A	705	HIS	0	-0.010	-0.020	10.077	-0.310	-0.310	0.000	0.000	0.000	0.000
40	A	706	GLU	-1	-0.802	-0.897	13.071	19.097	19.097	0.000	0.000	0.000	0.000
41	A	707	ALA	0	0.033	0.033	8.333	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	708	ALA	0	-0.012	-0.016	10.404	-0.142	-0.142	0.000	0.000	0.000	0.000
43	A	709	LYS	1	0.818	0.895	11.808	-18.558	-18.558	0.000	0.000	0.000	0.000
44	A	710	GLU	-1	-0.799	-0.875	12.201	25.930	25.930	0.000	0.000	0.000	0.000
45	A	711	VAL	0	-0.020	-0.026	9.722	-0.475	-0.475	0.000	0.000	0.000	0.000
46	A	712	PHE	0	-0.033	-0.026	12.870	-1.344	-1.344	0.000	0.000	0.000	0.000
47	A	713	VAL	0	-0.015	-0.017	16.167	-0.917	-0.917	0.000	0.000	0.000	0.000
48	A	714	LYS	1	0.749	0.867	12.207	-25.205	-25.205	0.000	0.000	0.000	0.000
49	A	715	ILE	0	-0.051	-0.011	15.825	-0.454	-0.454	0.000	0.000	0.000	0.000
50	A	716	PRO	0	0.030	0.031	18.641	-0.341	-0.341	0.000	0.000	0.000	0.000
51	A	717	GLN	0	0.011	0.015	22.410	0.276	0.276	0.000	0.000	0.000	0.000
52	A	718	ASP	-1	-0.895	-0.950	24.434	11.856	11.856	0.000	0.000	0.000	0.000
53	A	719	SER	0	0.007	-0.029	22.327	-0.179	-0.179	0.000	0.000	0.000	0.000
54	A	720	ILE	0	-0.033	-0.025	23.189	-0.192	-0.192	0.000	0.000	0.000	0.000
55	A	721	ALA	0	-0.022	-0.010	25.799	-0.348	-0.348	0.000	0.000	0.000	0.000
56	A	722	GLU	-1	-0.786	-0.868	25.781	12.095	12.095	0.000	0.000	0.000	0.000
57	A	723	ILE	0	-0.027	0.005	22.876	-0.173	-0.173	0.000	0.000	0.000	0.000
58	A	724	TYR	0	-0.101	-0.036	27.456	-0.559	-0.559	0.000	0.000	0.000	0.000
59	A	736	LEU	0	0.014	0.003	27.624	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	737	PRO	0	0.036	0.018	26.493	-0.308	-0.308	0.000	0.000	0.000	0.000
61	A	738	ALA	0	0.036	0.029	27.024	0.263	0.263	0.000	0.000	0.000	0.000
62	A	739	GLU	-1	-0.806	-0.890	22.198	12.601	12.601	0.000	0.000	0.000	0.000
63	A	740	ASP	-1	-0.807	-0.915	22.137	13.789	13.789	0.000	0.000	0.000	0.000
64	A	741	ASP	-1	-0.866	-0.919	23.821	11.180	11.180	0.000	0.000	0.000	0.000
65	A	742	ASN	0	0.009	-0.010	22.795	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	743	ALA	0	0.003	0.011	19.652	0.499	0.499	0.000	0.000	0.000	0.000
67	A	744	ILE	0	0.052	0.025	20.668	0.622	0.622	0.000	0.000	0.000	0.000
68	A	745	ARG	1	0.811	0.901	23.156	-11.612	-11.612	0.000	0.000	0.000	0.000
69	A	746	GLU	-1	-0.742	-0.860	16.377	18.529	18.529	0.000	0.000	0.000	0.000
70	A	747	HIS	0	0.051	0.022	17.295	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	748	LEU	0	0.018	0.006	19.494	0.213	0.213	0.000	0.000	0.000	0.000
72	A	749	CYS	0	-0.076	-0.020	20.590	-0.278	-0.278	0.000	0.000	0.000	0.000
73	A	750	ILE	0	-0.007	-0.005	14.753	0.281	0.281	0.000	0.000	0.000	0.000
74	A	751	ARG	1	0.836	0.898	18.330	-12.789	-12.789	0.000	0.000	0.000	0.000
75	A	752	ALA	0	0.064	0.041	20.574	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	753	TYR	0	-0.002	-0.016	16.225	-0.438	-0.438	0.000	0.000	0.000	0.000
77	A	754	LEU	0	-0.021	-0.012	15.364	0.278	0.278	0.000	0.000	0.000	0.000
78	A	755	GLU	-1	-0.779	-0.857	19.475	12.780	12.780	0.000	0.000	0.000	0.000
79	A	756	ALA	0	0.037	0.019	23.049	-0.417	-0.417	0.000	0.000	0.000	0.000
80	A	757	HIS	1	0.849	0.924	19.269	-16.876	-16.876	0.000	0.000	0.000	0.000
81	A	758	GLU	-1	-0.851	-0.915	20.472	15.640	15.640	0.000	0.000	0.000	0.000
82	A	759	THR	0	0.027	-0.007	22.551	-0.428	-0.428	0.000	0.000	0.000	0.000
83	A	760	PHE	0	0.017	0.005	22.907	-0.441	-0.441	0.000	0.000	0.000	0.000
84	A	761	ASN	0	-0.039	-0.027	19.441	-0.345	-0.345	0.000	0.000	0.000	0.000
85	A	762	GLU	-1	-0.858	-0.912	23.937	11.468	11.468	0.000	0.000	0.000	0.000
86	A	763	TRP	0	0.022	0.008	27.110	-0.220	-0.220	0.000	0.000	0.000	0.000
87	A	764	PHE	0	0.002	0.000	25.350	-0.354	-0.354	0.000	0.000	0.000	0.000
88	A	765	LYS	1	0.864	0.924	26.397	-11.961	-11.961	0.000	0.000	0.000	0.000
89	A	766	HIS	0	-0.025	-0.006	28.196	-0.127	-0.127	0.000	0.000	0.000	0.000
90	A	767	MET	0	0.027	0.023	31.003	-0.475	-0.475	0.000	0.000	0.000	0.000
91	A	768	ASN	0	-0.123	-0.065	28.845	-0.460	-0.460	0.000	0.000	0.000	0.000
92	A	769	SER	0	-0.066	-0.044	31.863	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	770	VAL	0	0.003	0.019	34.436	-0.281	-0.281	0.000	0.000	0.000	0.000
94	A	771	PRO	0	-0.009	-0.007	37.501	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	772	GLN	0	-0.033	-0.017	38.698	-0.148	-0.148	0.000	0.000	0.000	0.000
96	A	773	LYS	1	0.850	0.933	42.387	-6.742	-6.742	0.000	0.000	0.000	0.000
97	A	774	PRO	0	-0.022	-0.013	45.945	0.026	0.026	0.000	0.000	0.000	0.000
98	A	775	ALA	0	0.027	0.016	47.872	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	776	LEU	0	0.013	0.000	49.405	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	777	ILE	0	-0.008	0.003	53.001	0.059	0.059	0.000	0.000	0.000	0.000
101	A	778	PRO	0	-0.007	-0.020	55.111	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	779	GLN	0	-0.010	-0.001	58.351	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	780	PRO	0	0.025	0.053	58.998	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	781	THR	0	0.040	0.002	60.979	-0.137	-0.137	0.000	0.000	0.000	0.000
105	A	782	PHE	0	0.035	-0.012	62.444	0.078	0.078	0.000	0.000	0.000	0.000
106	A	783	THR	0	0.023	0.005	60.726	0.012	0.012	0.000	0.000	0.000	0.000
107	A	784	GLU	-1	-0.820	-0.910	58.126	5.614	5.614	0.000	0.000	0.000	0.000
108	A	785	LYS	1	0.832	0.929	58.167	-5.037	-5.037	0.000	0.000	0.000	0.000
109	A	786	VAL	0	0.048	0.030	59.110	0.076	0.076	0.000	0.000	0.000	0.000
110	A	787	ALA	0	0.011	0.000	55.948	0.078	0.078	0.000	0.000	0.000	0.000
111	A	788	HIS	0	-0.053	-0.051	52.338	0.126	0.126	0.000	0.000	0.000	0.000
112	A	789	GLU	-1	-0.852	-0.917	54.584	5.503	5.503	0.000	0.000	0.000	0.000
113	A	790	HIS	0	-0.024	-0.014	54.899	0.115	0.115	0.000	0.000	0.000	0.000
114	A	791	LYS	1	0.849	0.947	50.592	-6.141	-6.141	0.000	0.000	0.000	0.000
115	A	792	GLU	-1	-0.837	-0.896	50.353	6.440	6.440	0.000	0.000	0.000	0.000
116	A	793	LYS	1	0.916	0.939	50.984	-5.527	-5.527	0.000	0.000	0.000	0.000
117	A	794	LYS	1	0.809	0.897	45.680	-7.023	-7.023	0.000	0.000	0.000	0.000
118	A	795	TYR	0	-0.001	0.005	44.017	0.068	0.068	0.000	0.000	0.000	0.000
119	A	796	GLU	-1	-0.818	-0.937	46.478	6.596	6.596	0.000	0.000	0.000	0.000
120	A	797	MET	0	-0.053	-0.009	46.803	0.036	0.036	0.000	0.000	0.000	0.000
121	A	798	ASP	-1	-0.813	-0.898	43.421	7.359	7.359	0.000	0.000	0.000	0.000
122	A	799	PHE	0	0.009	-0.004	41.337	0.239	0.239	0.000	0.000	0.000	0.000
123	A	800	GLY	0	0.041	0.025	42.753	0.133	0.133	0.000	0.000	0.000	0.000
124	A	801	ILE	0	-0.034	-0.024	41.188	0.110	0.110	0.000	0.000	0.000	0.000
125	A	802	TRP	0	-0.032	-0.022	35.441	0.013	0.013	0.000	0.000	0.000	0.000
126	A	803	LYS	1	0.915	0.932	38.535	-7.663	-7.663	0.000	0.000	0.000	0.000
127	A	804	GLY	0	0.023	0.015	39.864	0.095	0.095	0.000	0.000	0.000	0.000
128	A	805	HIS	0	-0.009	-0.011	36.213	0.207	0.207	0.000	0.000	0.000	0.000
129	A	806	LEU	0	-0.003	0.011	34.188	0.274	0.274	0.000	0.000	0.000	0.000
130	A	807	ASP	-1	-0.805	-0.867	35.619	8.355	8.355	0.000	0.000	0.000	0.000
131	A	808	ALA	0	-0.014	-0.001	36.888	0.094	0.094	0.000	0.000	0.000	0.000
132	A	809	LEU	0	0.005	-0.003	30.523	0.227	0.227	0.000	0.000	0.000	0.000
133	A	810	THR	0	-0.036	-0.039	32.167	0.374	0.374	0.000	0.000	0.000	0.000
134	A	811	ALA	0	-0.012	-0.009	33.792	0.121	0.121	0.000	0.000	0.000	0.000
135	A	812	ASP	-1	-0.830	-0.909	30.280	10.841	10.841	0.000	0.000	0.000	0.000
136	A	813	VAL	0	0.012	0.000	27.321	0.266	0.266	0.000	0.000	0.000	0.000
137	A	814	LYS	1	0.775	0.870	29.484	-8.586	-8.586	0.000	0.000	0.000	0.000
138	A	815	GLU	-1	-0.833	-0.879	30.693	10.702	10.702	0.000	0.000	0.000	0.000
139	A	816	LYS	1	0.816	0.900	26.363	-10.704	-10.704	0.000	0.000	0.000	0.000
140	A	817	MET	0	-0.044	-0.017	24.881	0.476	0.476	0.000	0.000	0.000	0.000
141	A	818	TYR	0	-0.050	-0.059	27.931	0.224	0.224	0.000	0.000	0.000	0.000
142	A	819	ASN	0	-0.032	-0.031	28.119	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	820	VAL	0	-0.055	-0.011	22.871	0.274	0.274	0.000	0.000	0.000	0.000
144	A	821	LEU	0	-0.056	-0.051	25.908	0.059	0.059	0.000	0.000	0.000	0.000
145	A	822	LEU	0	-0.041	-0.021	27.896	-0.228	-0.228	0.000	0.000	0.000	0.000
146	A	823	PHE	0	-0.033	-0.005	24.990	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	824	VAL	0	0.052	0.015	28.418	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	825	ASP	-1	-0.922	-0.961	29.634	9.906	9.906	0.000	0.000	0.000	0.000
149	A	826	GLY	0	0.053	0.021	29.114	0.111	0.111	0.000	0.000	0.000	0.000
150	A	827	GLY	0	-0.008	0.015	27.716	0.127	0.127	0.000	0.000	0.000	0.000
151	A	828	TRP	0	-0.029	-0.030	17.847	0.293	0.293	0.000	0.000	0.000	0.000
152	A	829	MET	0	-0.022	-0.023	16.393	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	830	VAL	0	-0.017	0.001	21.387	0.213	0.213	0.000	0.000	0.000	0.000
154	A	831	ASP	-1	-0.734	-0.829	22.626	13.913	13.913	0.000	0.000	0.000	0.000
155	A	832	VAL	0	-0.027	-0.024	25.119	-0.327	-0.327	0.000	0.000	0.000	0.000
156	A	833	ARG	1	0.699	0.828	27.552	-10.858	-10.858	0.000	0.000	0.000	0.000
157	A	834	GLU	-1	-0.881	-0.950	27.604	10.270	10.270	0.000	0.000	0.000	0.000
158	A	835	ASP	-1	-0.858	-0.890	29.070	10.322	10.322	0.000	0.000	0.000	0.000
159	A	836	ALA	0	-0.019	-0.022	24.201	0.060	0.060	0.000	0.000	0.000	0.000
160	A	837	LYS	1	0.794	0.876	24.419	-11.903	-11.903	0.000	0.000	0.000	0.000
161	A	838	GLU	-1	-0.880	-0.938	23.319	12.534	12.534	0.000	0.000	0.000	0.000
162	A	839	ASP	-1	-0.806	-0.900	16.985	18.530	18.530	0.000	0.000	0.000	0.000
163	A	840	HIS	0	-0.001	0.002	19.309	0.499	0.499	0.000	0.000	0.000	0.000
164	A	841	GLU	-1	-0.907	-0.949	13.819	18.360	18.360	0.000	0.000	0.000	0.000
165	A	842	ARG	1	0.697	0.800	15.366	-14.948	-14.948	0.000	0.000	0.000	0.000
166	A	843	THR	0	0.011	-0.004	16.311	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	844	HIS	0	-0.036	-0.037	17.520	-0.723	-0.723	0.000	0.000	0.000	0.000
168	A	845	GLN	0	0.021	0.022	12.125	0.961	0.961	0.000	0.000	0.000	0.000
169	A	846	MET	0	-0.008	0.010	15.289	0.497	0.497	0.000	0.000	0.000	0.000
170	A	847	VAL	0	0.008	0.009	17.994	-0.422	-0.422	0.000	0.000	0.000	0.000
171	A	848	LEU	0	-0.046	-0.025	13.876	-0.381	-0.381	0.000	0.000	0.000	0.000
172	A	849	LEU	0	0.017	-0.001	13.258	-0.149	-0.149	0.000	0.000	0.000	0.000
173	A	850	ARG	1	0.905	0.955	16.987	-13.242	-13.242	0.000	0.000	0.000	0.000
174	A	851	LYS	1	0.963	0.974	20.110	-14.550	-14.550	0.000	0.000	0.000	0.000
175	A	852	LEU	0	-0.038	-0.003	14.418	-0.261	-0.261	0.000	0.000	0.000	0.000
176	A	853	CYS	0	-0.048	-0.018	17.399	0.498	0.498	0.000	0.000	0.000	0.000
177	A	854	LEU	0	0.036	0.025	19.939	-0.498	-0.498	0.000	0.000	0.000	0.000
178	A	855	PRO	0	0.027	0.021	22.693	-0.513	-0.513	0.000	0.000	0.000	0.000
179	A	856	MET	0	0.001	0.024	18.247	-0.103	-0.103	0.000	0.000	0.000	0.000
180	A	857	LEU	0	0.033	0.004	21.833	-0.293	-0.293	0.000	0.000	0.000	0.000
181	A	858	CYS	0	0.035	0.038	24.849	-0.600	-0.600	0.000	0.000	0.000	0.000
182	A	859	PHE	0	-0.049	-0.023	25.467	-0.495	-0.495	0.000	0.000	0.000	0.000
183	A	860	LEU	0	-0.029	0.004	22.694	-0.327	-0.327	0.000	0.000	0.000	0.000
184	A	861	LEU	0	0.051	0.030	27.261	-0.303	-0.303	0.000	0.000	0.000	0.000
185	A	862	HIS	0	0.035	0.007	30.122	-0.250	-0.250	0.000	0.000	0.000	0.000
186	A	863	THR	0	-0.053	-0.053	29.495	-0.368	-0.368	0.000	0.000	0.000	0.000
187	A	864	ILE	0	0.016	0.027	28.430	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	865	LEU	0	0.001	0.010	32.237	-0.278	-0.278	0.000	0.000	0.000	0.000
189	A	866	HIS	0	-0.030	-0.029	35.112	-0.298	-0.298	0.000	0.000	0.000	0.000
190	A	867	SER	0	-0.074	-0.057	33.386	-0.204	-0.204	0.000	0.000	0.000	0.000
191	A	868	THR	0	-0.042	-0.032	35.648	-0.146	-0.146	0.000	0.000	0.000	0.000
192	A	869	GLY	0	0.032	0.025	38.209	-0.183	-0.183	0.000	0.000	0.000	0.000
193	A	870	GLN	0	-0.016	0.001	36.799	-0.229	-0.229	0.000	0.000	0.000	0.000
194	A	871	TYR	0	0.032	-0.007	39.386	0.062	0.062	0.000	0.000	0.000	0.000
195	A	872	GLN	0	0.009	0.003	40.712	0.087	0.087	0.000	0.000	0.000	0.000
196	A	873	GLU	-1	-0.724	-0.826	36.898	8.836	8.836	0.000	0.000	0.000	0.000
197	A	874	CYS	0	-0.082	-0.016	35.841	0.170	0.170	0.000	0.000	0.000	0.000
198	A	875	LEU	0	-0.013	-0.003	36.850	0.207	0.207	0.000	0.000	0.000	0.000
199	A	876	GLN	0	0.004	0.015	39.106	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	877	LEU	0	-0.014	-0.010	32.499	0.203	0.203	0.000	0.000	0.000	0.000
201	A	878	ALA	0	-0.020	-0.009	34.728	0.239	0.239	0.000	0.000	0.000	0.000
202	A	879	ASP	-1	-0.843	-0.903	36.999	8.066	8.066	0.000	0.000	0.000	0.000
203	A	880	MET	0	-0.050	-0.016	30.744	0.118	0.118	0.000	0.000	0.000	0.000
204	A	881	VAL	0	-0.034	-0.029	30.821	0.171	0.171	0.000	0.000	0.000	0.000
205	A	882	SER	0	-0.059	-0.058	33.110	0.067	0.067	0.000	0.000	0.000	0.000
206	A	883	SER	0	0.031	0.027	35.105	-0.142	-0.142	0.000	0.000	0.000	0.000
207	A	884	GLU	-1	-0.741	-0.860	34.937	8.987	8.987	0.000	0.000	0.000	0.000
208	A	885	ARG	1	0.906	0.968	34.867	-8.909	-8.909	0.000	0.000	0.000	0.000
209	A	886	HIS	0	0.041	0.017	30.865	0.259	0.259	0.000	0.000	0.000	0.000
210	A	887	LYS	1	0.780	0.878	30.354	-8.624	-8.624	0.000	0.000	0.000	0.000
211	A	888	LEU	0	0.036	0.030	27.521	0.331	0.331	0.000	0.000	0.000	0.000
212	A	889	TYR	0	-0.044	-0.046	28.963	0.446	0.446	0.000	0.000	0.000	0.000
213	A	890	LEU	0	-0.049	-0.017	29.174	0.015	0.015	0.000	0.000	0.000	0.000
214	A	891	VAL	0	-0.081	-0.028	23.743	0.405	0.405	0.000	0.000	0.000	0.000
215	A	892	PHE	0	0.025	0.008	24.997	0.538	0.538	0.000	0.000	0.000	0.000
216	A	893	SER	0	-0.032	-0.050	26.208	-0.469	-0.469	0.000	0.000	0.000	0.000
217	A	894	LYS	1	0.989	0.956	27.976	-9.463	-9.463	0.000	0.000	0.000	0.000
218	A	895	GLU	-1	-0.854	-0.893	28.273	10.040	10.040	0.000	0.000	0.000	0.000
219	A	896	GLU	-1	-0.797	-0.865	24.385	12.845	12.845	0.000	0.000	0.000	0.000
220	A	897	LEU	0	0.033	0.017	28.949	-0.224	-0.224	0.000	0.000	0.000	0.000
221	A	898	ARG	1	0.841	0.899	32.175	-10.062	-10.062	0.000	0.000	0.000	0.000
222	A	899	LYS	1	0.865	0.931	29.283	-10.460	-10.460	0.000	0.000	0.000	0.000
223	A	900	LEU	0	0.027	0.022	31.494	-0.073	-0.073	0.000	0.000	0.000	0.000
224	A	901	LEU	0	0.032	0.009	32.977	-0.216	-0.216	0.000	0.000	0.000	0.000
225	A	902	GLN	0	-0.001	0.008	34.568	0.011	0.011	0.000	0.000	0.000	0.000
226	A	903	LYS	1	0.938	0.971	29.418	-10.814	-10.814	0.000	0.000	0.000	0.000
227	A	904	LEU	0	-0.026	-0.005	35.254	-0.138	-0.138	0.000	0.000	0.000	0.000
228	A	905	ARG	1	0.884	0.933	38.010	-7.979	-7.979	0.000	0.000	0.000	0.000
229	A	906	GLU	-1	-0.817	-0.908	37.600	7.983	7.983	0.000	0.000	0.000	0.000
230	A	907	SER	0	0.010	-0.010	38.226	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	908	SER	0	0.006	0.002	40.527	-0.095	-0.095	0.000	0.000	0.000	0.000
232	A	909	LEU	0	-0.077	-0.032	42.648	-0.202	-0.202	0.000	0.000	0.000	0.000
233	A	910	MET	0	0.032	0.019	40.691	-0.181	-0.181	0.000	0.000	0.000	0.000
234	A	911	LEU	0	-0.023	0.007	43.855	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	912	LEU	0	0.001	0.002	46.679	-0.167	-0.167	0.000	0.000	0.000	0.000
236	A	913	ASP	-1	-0.948	-0.969	47.004	6.697	6.697	0.000	0.000	0.000	0.000
237	A	914	GLN	0	-0.133	-0.073	45.316	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	915	GLY	0	-0.032	-0.009	50.439	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	916	LEU	0	-0.021	0.004	48.573	-0.091	-0.091	0.000	0.000	0.000	0.000
240	A	917	ASP	-1	-0.795	-0.919	49.597	6.713	6.713	0.000	0.000	0.000	0.000
241	A	918	PRO	0	-0.028	-0.023	46.757	0.133	0.133	0.000	0.000	0.000	0.000
242	A	919	LEU	0	-0.001	-0.007	44.769	0.234	0.234	0.000	0.000	0.000	0.000
243	A	920	GLY	0	-0.013	0.017	45.643	0.138	0.138	0.000	0.000	0.000	0.000
244	A	921	TYR	0	-0.026	-0.018	46.196	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	922	GLU	-1	-0.873	-0.945	50.770	6.021	6.021	0.000	0.000	0.000	0.000
246	A	923	ILE	0	-0.043	-0.012	53.457	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	924	GLN	0	-0.079	-0.029	56.196	-0.230	-0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:667:GLU)