FMO DATABASE

FMODB ID: QY1MY

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	OptHSide
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	-3122207.326681
FMO2-HF: Nuclear repulsion	3019873.831886
FMO2-HF: Total energy	-102333.494795
FMO2-MP2: Total energy	-102628.705765

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.
-79.316	-75.668	0.205	-0.983	-2.871	0.006

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 : -0.910 / q_NPA : -0.970

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	0.779	0.863	3.628	-42.969	-41.347	0.051	-0.497	-1.177	0.006
4	A	670	LEU	0	0.016	0.029	3.073	-6.470	-5.400	0.155	-0.289	-0.936	0.000
5	A	671	LYS	1	0.872	0.939	3.978	-45.436	-44.857	0.001	-0.107	-0.473	0.000
6	A	672	ILE	0	-0.013	-0.015	6.183	-4.297	-4.297	0.000	0.000	0.000	0.000
7	A	673	ASP	-1	-0.755	-0.897	7.760	27.493	27.493	0.000	0.000	0.000	0.000
8	A	674	VAL	0	-0.095	-0.031	8.713	-2.697	-2.697	0.000	0.000	0.000	0.000
9	A	675	ILE	0	0.031	0.000	10.630	-1.716	-1.716	0.000	0.000	0.000	0.000
10	A	676	ASP	-1	-0.820	-0.890	12.859	19.908	19.908	0.000	0.000	0.000	0.000
11	A	677	TRP	0	-0.073	-0.034	13.803	-1.558	-1.558	0.000	0.000	0.000	0.000
12	A	678	LEU	0	-0.023	-0.013	13.884	-1.076	-1.076	0.000	0.000	0.000	0.000
13	A	679	VAL	0	-0.017	-0.004	16.934	-1.011	-1.011	0.000	0.000	0.000	0.000
14	A	680	PHE	0	-0.054	-0.017	18.702	-1.022	-1.022	0.000	0.000	0.000	0.000
15	A	681	ASP	-1	-0.852	-0.931	20.561	11.873	11.873	0.000	0.000	0.000	0.000
16	A	682	PRO	0	0.032	0.017	22.830	0.223	0.223	0.000	0.000	0.000	0.000
17	A	683	ALA	0	-0.029	-0.009	25.061	0.023	0.023	0.000	0.000	0.000	0.000
18	A	684	GLN	0	-0.063	-0.031	20.454	0.365	0.365	0.000	0.000	0.000	0.000
19	A	685	ARG	1	0.852	0.918	20.659	-12.593	-12.593	0.000	0.000	0.000	0.000
20	A	686	ALA	0	0.040	0.018	20.999	0.629	0.629	0.000	0.000	0.000	0.000
21	A	687	GLU	-1	-0.830	-0.910	17.585	17.255	17.255	0.000	0.000	0.000	0.000
22	A	688	ALA	0	0.004	0.001	16.821	1.226	1.226	0.000	0.000	0.000	0.000
23	A	689	LEU	0	0.005	0.008	16.386	1.199	1.199	0.000	0.000	0.000	0.000
24	A	690	LYS	1	0.826	0.909	16.802	-13.470	-13.470	0.000	0.000	0.000	0.000
25	A	691	GLN	0	-0.073	-0.059	12.899	2.624	2.624	0.000	0.000	0.000	0.000
26	A	692	GLY	0	0.053	0.025	11.997	2.533	2.533	0.000	0.000	0.000	0.000
27	A	693	ASN	0	-0.034	-0.028	12.671	1.704	1.704	0.000	0.000	0.000	0.000
28	A	694	ALA	0	-0.025	-0.002	11.592	0.912	0.912	0.000	0.000	0.000	0.000
29	A	695	ILE	0	-0.011	0.001	7.183	2.614	2.614	0.000	0.000	0.000	0.000
30	A	696	MET	0	0.005	0.010	8.681	2.597	2.597	0.000	0.000	0.000	0.000
31	A	697	ARG	1	0.858	0.911	11.266	-20.581	-20.581	0.000	0.000	0.000	0.000
32	A	698	LYS	1	0.789	0.883	6.253	-30.085	-30.085	0.000	0.000	0.000	0.000
33	A	699	PHE	0	0.009	-0.006	4.573	-0.913	-0.745	-0.001	-0.017	-0.150	0.000
34	A	700	LEU	0	0.018	0.018	8.876	-1.217	-1.217	0.000	0.000	0.000	0.000
35	A	701	ALA	0	-0.015	0.005	10.598	-1.657	-1.657	0.000	0.000	0.000	0.000
36	A	702	SER	0	-0.075	-0.032	8.941	0.077	0.077	0.000	0.000	0.000	0.000
37	A	703	LYS	1	0.864	0.922	10.958	-18.626	-18.626	0.000	0.000	0.000	0.000
38	A	704	LYS	1	0.840	0.910	4.024	-65.914	-65.705	-0.001	-0.073	-0.135	0.000
39	A	705	HIS	0	0.018	-0.008	11.100	0.320	0.320	0.000	0.000	0.000	0.000
40	A	706	GLU	-1	-0.850	-0.914	13.119	19.128	19.128	0.000	0.000	0.000	0.000
41	A	707	ALA	0	0.040	0.026	8.549	-0.209	-0.209	0.000	0.000	0.000	0.000
42	A	708	ALA	0	0.002	-0.011	10.633	-0.471	-0.471	0.000	0.000	0.000	0.000
43	A	709	LYS	1	0.895	0.944	12.416	-17.218	-17.218	0.000	0.000	0.000	0.000
44	A	710	GLU	-1	-0.860	-0.911	12.157	25.338	25.338	0.000	0.000	0.000	0.000
45	A	711	VAL	0	-0.026	-0.033	10.186	-0.490	-0.490	0.000	0.000	0.000	0.000
46	A	712	PHE	0	-0.016	-0.030	13.304	-1.302	-1.302	0.000	0.000	0.000	0.000
47	A	713	VAL	0	-0.042	-0.026	16.473	-1.059	-1.059	0.000	0.000	0.000	0.000
48	A	714	LYS	1	0.799	0.894	12.008	-23.662	-23.662	0.000	0.000	0.000	0.000
49	A	715	ILE	0	-0.047	-0.005	16.133	-0.443	-0.443	0.000	0.000	0.000	0.000
50	A	716	PRO	0	0.059	0.052	19.164	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	717	GLN	0	-0.016	0.010	22.837	0.228	0.228	0.000	0.000	0.000	0.000
52	A	718	ASP	-1	-0.890	-0.963	24.808	11.652	11.652	0.000	0.000	0.000	0.000
53	A	719	SER	0	-0.017	-0.043	22.695	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	720	ILE	0	-0.036	-0.023	23.663	-0.242	-0.242	0.000	0.000	0.000	0.000
55	A	721	ALA	0	-0.013	-0.005	26.336	-0.308	-0.308	0.000	0.000	0.000	0.000
56	A	722	GLU	-1	-0.791	-0.882	26.319	11.946	11.946	0.000	0.000	0.000	0.000
57	A	723	ILE	0	-0.062	-0.028	23.215	-0.195	-0.195	0.000	0.000	0.000	0.000
58	A	724	TYR	0	-0.068	-0.007	27.854	-0.244	-0.244	0.000	0.000	0.000	0.000
59	A	736	LEU	0	0.016	-0.001	28.416	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	737	PRO	0	0.037	0.018	27.015	-0.264	-0.264	0.000	0.000	0.000	0.000
61	A	738	ALA	0	0.053	0.036	27.493	0.243	0.243	0.000	0.000	0.000	0.000
62	A	739	GLU	-1	-0.793	-0.882	22.426	12.499	12.499	0.000	0.000	0.000	0.000
63	A	740	ASP	-1	-0.811	-0.909	22.747	13.593	13.593	0.000	0.000	0.000	0.000
64	A	741	ASP	-1	-0.872	-0.920	24.571	10.978	10.978	0.000	0.000	0.000	0.000
65	A	742	ASN	0	0.016	-0.011	22.860	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	743	ALA	0	-0.018	-0.002	20.166	0.484	0.484	0.000	0.000	0.000	0.000
67	A	744	ILE	0	0.047	0.031	20.982	0.623	0.623	0.000	0.000	0.000	0.000
68	A	745	ARG	1	0.868	0.937	23.523	-11.432	-11.432	0.000	0.000	0.000	0.000
69	A	746	GLU	-1	-0.731	-0.857	16.687	18.357	18.357	0.000	0.000	0.000	0.000
70	A	747	HIS	0	0.053	0.028	18.033	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	748	LEU	0	0.023	0.007	20.301	0.164	0.164	0.000	0.000	0.000	0.000
72	A	749	CYS	0	-0.095	-0.036	21.098	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	750	ILE	0	-0.007	-0.006	15.288	0.302	0.302	0.000	0.000	0.000	0.000
74	A	751	ARG	1	0.857	0.920	19.033	-12.505	-12.505	0.000	0.000	0.000	0.000
75	A	752	ALA	0	0.038	0.023	21.389	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	753	TYR	0	0.020	-0.003	16.759	-0.422	-0.422	0.000	0.000	0.000	0.000
77	A	754	LEU	0	-0.008	-0.016	15.837	0.168	0.168	0.000	0.000	0.000	0.000
78	A	755	GLU	-1	-0.783	-0.869	19.930	12.537	12.537	0.000	0.000	0.000	0.000
79	A	756	ALA	0	0.015	0.005	23.460	-0.405	-0.405	0.000	0.000	0.000	0.000
80	A	757	HIS	1	0.845	0.914	19.775	-16.395	-16.395	0.000	0.000	0.000	0.000
81	A	758	GLU	-1	-0.862	-0.900	20.974	15.251	15.251	0.000	0.000	0.000	0.000
82	A	759	THR	0	0.065	0.016	23.192	-0.331	-0.331	0.000	0.000	0.000	0.000
83	A	760	PHE	0	0.001	-0.006	23.607	-0.378	-0.378	0.000	0.000	0.000	0.000
84	A	761	ASN	0	-0.020	-0.020	20.122	-0.344	-0.344	0.000	0.000	0.000	0.000
85	A	762	GLU	-1	-0.950	-0.962	24.654	10.968	10.968	0.000	0.000	0.000	0.000
86	A	763	TRP	0	0.013	0.002	27.678	-0.211	-0.211	0.000	0.000	0.000	0.000
87	A	764	PHE	0	-0.003	-0.004	26.002	-0.313	-0.313	0.000	0.000	0.000	0.000
88	A	765	LYS	1	0.959	0.985	26.847	-11.862	-11.862	0.000	0.000	0.000	0.000
89	A	766	HIS	0	-0.012	-0.004	28.812	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	767	MET	0	0.025	0.024	31.679	-0.480	-0.480	0.000	0.000	0.000	0.000
91	A	768	ASN	0	-0.128	-0.056	29.529	-0.434	-0.434	0.000	0.000	0.000	0.000
92	A	769	SER	0	-0.073	-0.049	32.646	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	770	VAL	0	0.007	0.020	34.958	-0.255	-0.255	0.000	0.000	0.000	0.000
94	A	771	PRO	0	-0.002	-0.009	37.998	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	772	GLN	0	-0.035	-0.019	39.190	-0.154	-0.154	0.000	0.000	0.000	0.000
96	A	773	LYS	1	0.951	0.988	42.820	-6.832	-6.832	0.000	0.000	0.000	0.000
97	A	774	PRO	0	-0.002	0.007	46.279	0.033	0.033	0.000	0.000	0.000	0.000
98	A	775	ALA	0	0.003	0.000	48.521	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	776	LEU	0	0.003	-0.007	50.133	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	777	ILE	0	-0.001	0.006	53.711	0.055	0.055	0.000	0.000	0.000	0.000
101	A	778	PRO	0	0.000	-0.017	55.602	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	779	GLN	0	-0.014	-0.004	58.813	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	780	PRO	0	0.012	0.044	59.575	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	781	THR	0	0.047	0.008	61.401	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	782	PHE	0	0.037	-0.008	62.968	0.069	0.069	0.000	0.000	0.000	0.000
106	A	783	THR	0	0.023	0.001	61.217	0.019	0.019	0.000	0.000	0.000	0.000
107	A	784	GLU	-1	-0.820	-0.908	58.412	5.567	5.567	0.000	0.000	0.000	0.000
108	A	785	LYS	1	0.844	0.929	58.745	-5.008	-5.008	0.000	0.000	0.000	0.000
109	A	786	VAL	0	0.045	0.032	59.696	0.071	0.071	0.000	0.000	0.000	0.000
110	A	787	ALA	0	0.010	0.008	56.218	0.077	0.077	0.000	0.000	0.000	0.000
111	A	788	HIS	0	-0.051	-0.059	52.875	0.141	0.141	0.000	0.000	0.000	0.000
112	A	789	GLU	-1	-0.828	-0.907	55.271	5.434	5.434	0.000	0.000	0.000	0.000
113	A	790	HIS	0	-0.030	-0.016	55.501	0.125	0.125	0.000	0.000	0.000	0.000
114	A	791	LYS	1	0.859	0.954	51.078	-6.105	-6.105	0.000	0.000	0.000	0.000
115	A	792	GLU	-1	-0.894	-0.939	51.073	6.150	6.150	0.000	0.000	0.000	0.000
116	A	793	LYS	1	0.940	0.961	51.789	-5.514	-5.514	0.000	0.000	0.000	0.000
117	A	794	LYS	1	0.821	0.904	46.114	-6.943	-6.943	0.000	0.000	0.000	0.000
118	A	795	TYR	0	-0.013	-0.013	44.556	0.054	0.054	0.000	0.000	0.000	0.000
119	A	796	GLU	-1	-0.928	-0.976	47.016	6.390	6.390	0.000	0.000	0.000	0.000
120	A	797	MET	0	-0.036	-0.001	47.150	0.012	0.012	0.000	0.000	0.000	0.000
121	A	798	ASP	-1	-0.823	-0.913	43.824	7.280	7.280	0.000	0.000	0.000	0.000
122	A	799	PHE	0	-0.005	-0.013	42.001	0.243	0.243	0.000	0.000	0.000	0.000
123	A	800	GLY	0	0.041	0.024	43.326	0.136	0.136	0.000	0.000	0.000	0.000
124	A	801	ILE	0	-0.011	-0.004	41.613	0.066	0.066	0.000	0.000	0.000	0.000
125	A	802	TRP	0	-0.036	-0.017	35.997	0.016	0.016	0.000	0.000	0.000	0.000
126	A	803	LYS	1	0.903	0.921	39.153	-7.552	-7.552	0.000	0.000	0.000	0.000
127	A	804	GLY	0	0.033	0.021	40.825	0.036	0.036	0.000	0.000	0.000	0.000
128	A	805	HIS	0	0.004	-0.007	36.763	0.167	0.167	0.000	0.000	0.000	0.000
129	A	806	LEU	0	-0.027	0.001	34.969	0.227	0.227	0.000	0.000	0.000	0.000
130	A	807	ASP	-1	-0.809	-0.876	36.322	8.210	8.210	0.000	0.000	0.000	0.000
131	A	808	ALA	0	-0.011	0.008	37.009	0.062	0.062	0.000	0.000	0.000	0.000
132	A	809	LEU	0	0.017	0.000	31.124	0.193	0.193	0.000	0.000	0.000	0.000
133	A	810	THR	0	-0.043	-0.048	32.725	0.352	0.352	0.000	0.000	0.000	0.000
134	A	811	ALA	0	-0.023	-0.015	34.227	0.129	0.129	0.000	0.000	0.000	0.000
135	A	812	ASP	-1	-0.824	-0.910	30.936	10.609	10.609	0.000	0.000	0.000	0.000
136	A	813	VAL	0	0.003	-0.003	27.824	0.276	0.276	0.000	0.000	0.000	0.000
137	A	814	LYS	1	0.770	0.868	29.898	-8.470	-8.470	0.000	0.000	0.000	0.000
138	A	815	GLU	-1	-0.862	-0.916	31.511	10.367	10.367	0.000	0.000	0.000	0.000
139	A	816	LYS	1	0.817	0.913	26.885	-10.547	-10.547	0.000	0.000	0.000	0.000
140	A	817	MET	0	-0.022	-0.016	25.654	0.462	0.462	0.000	0.000	0.000	0.000
141	A	818	TYR	0	-0.046	-0.057	28.278	0.222	0.222	0.000	0.000	0.000	0.000
142	A	819	ASN	0	-0.002	0.018	28.443	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	820	VAL	0	-0.046	-0.008	23.336	0.201	0.201	0.000	0.000	0.000	0.000
144	A	821	LEU	0	-0.055	-0.042	26.270	0.039	0.039	0.000	0.000	0.000	0.000
145	A	822	LEU	0	-0.074	-0.042	28.286	-0.157	-0.157	0.000	0.000	0.000	0.000
146	A	823	PHE	0	-0.016	0.000	25.526	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	824	VAL	0	0.024	0.007	28.981	-0.185	-0.185	0.000	0.000	0.000	0.000
148	A	825	ASP	-1	-0.905	-0.957	30.121	9.842	9.842	0.000	0.000	0.000	0.000
149	A	826	GLY	0	0.045	0.014	30.267	0.180	0.180	0.000	0.000	0.000	0.000
150	A	827	GLY	0	-0.015	0.004	27.972	0.116	0.116	0.000	0.000	0.000	0.000
151	A	828	TRP	0	-0.026	-0.025	18.334	0.291	0.291	0.000	0.000	0.000	0.000
152	A	829	MET	0	-0.034	-0.023	16.911	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	830	VAL	0	0.000	0.010	21.978	0.217	0.217	0.000	0.000	0.000	0.000
154	A	831	ASP	-1	-0.765	-0.847	23.145	13.645	13.645	0.000	0.000	0.000	0.000
155	A	832	VAL	0	-0.013	-0.009	25.644	-0.317	-0.317	0.000	0.000	0.000	0.000
156	A	833	ARG	1	0.698	0.830	27.666	-10.720	-10.720	0.000	0.000	0.000	0.000
157	A	834	GLU	-1	-0.896	-0.963	27.716	10.108	10.108	0.000	0.000	0.000	0.000
158	A	835	ASP	-1	-0.846	-0.899	29.487	10.223	10.223	0.000	0.000	0.000	0.000
159	A	836	ALA	0	-0.052	-0.027	24.392	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	837	LYS	1	0.817	0.882	24.322	-11.877	-11.877	0.000	0.000	0.000	0.000
161	A	838	GLU	-1	-0.862	-0.930	23.670	12.417	12.417	0.000	0.000	0.000	0.000
162	A	839	ASP	-1	-0.820	-0.912	17.286	18.117	18.117	0.000	0.000	0.000	0.000
163	A	840	HIS	0	-0.009	-0.006	19.403	0.598	0.598	0.000	0.000	0.000	0.000
164	A	841	GLU	-1	-0.895	-0.945	14.023	18.195	18.195	0.000	0.000	0.000	0.000
165	A	842	ARG	1	0.701	0.811	15.642	-14.824	-14.824	0.000	0.000	0.000	0.000
166	A	843	THR	0	0.011	-0.005	16.570	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	844	HIS	0	-0.043	-0.037	17.787	-0.871	-0.871	0.000	0.000	0.000	0.000
168	A	845	GLN	0	0.018	0.023	12.058	0.683	0.683	0.000	0.000	0.000	0.000
169	A	846	MET	0	-0.017	-0.001	15.511	0.367	0.367	0.000	0.000	0.000	0.000
170	A	847	VAL	0	0.018	0.015	18.258	-0.490	-0.490	0.000	0.000	0.000	0.000
171	A	848	LEU	0	-0.042	-0.017	14.057	-0.420	-0.420	0.000	0.000	0.000	0.000
172	A	849	LEU	0	0.033	0.001	13.841	-0.312	-0.312	0.000	0.000	0.000	0.000
173	A	850	ARG	1	0.906	0.954	17.581	-13.024	-13.024	0.000	0.000	0.000	0.000
174	A	851	LYS	1	0.964	0.963	20.506	-14.651	-14.651	0.000	0.000	0.000	0.000
175	A	852	LEU	0	-0.044	0.002	15.215	-0.274	-0.274	0.000	0.000	0.000	0.000
176	A	853	CYS	0	-0.075	-0.036	18.021	0.177	0.177	0.000	0.000	0.000	0.000
177	A	854	LEU	0	0.038	0.024	20.531	-0.480	-0.480	0.000	0.000	0.000	0.000
178	A	855	PRO	0	0.045	0.035	22.976	-0.469	-0.469	0.000	0.000	0.000	0.000
179	A	856	MET	0	-0.020	0.005	18.568	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	857	LEU	0	0.012	0.007	22.481	-0.314	-0.314	0.000	0.000	0.000	0.000
181	A	858	CYS	0	0.047	0.041	25.386	-0.571	-0.571	0.000	0.000	0.000	0.000
182	A	859	PHE	0	-0.062	-0.038	25.998	-0.546	-0.546	0.000	0.000	0.000	0.000
183	A	860	LEU	0	-0.029	-0.008	23.098	-0.289	-0.289	0.000	0.000	0.000	0.000
184	A	861	LEU	0	0.051	0.026	27.698	-0.315	-0.315	0.000	0.000	0.000	0.000
185	A	862	HIS	0	0.026	0.003	30.530	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	863	THR	0	-0.070	-0.047	29.793	-0.325	-0.325	0.000	0.000	0.000	0.000
187	A	864	ILE	0	0.012	0.025	28.802	-0.260	-0.260	0.000	0.000	0.000	0.000
188	A	865	LEU	0	-0.001	0.009	32.881	-0.271	-0.271	0.000	0.000	0.000	0.000
189	A	866	HIS	0	-0.043	-0.029	35.532	-0.304	-0.304	0.000	0.000	0.000	0.000
190	A	867	SER	0	-0.059	-0.050	33.979	-0.207	-0.207	0.000	0.000	0.000	0.000
191	A	868	THR	0	-0.064	-0.035	36.085	-0.192	-0.192	0.000	0.000	0.000	0.000
192	A	869	GLY	0	0.024	0.017	38.654	-0.178	-0.178	0.000	0.000	0.000	0.000
193	A	870	GLN	0	-0.014	-0.006	37.487	-0.245	-0.245	0.000	0.000	0.000	0.000
194	A	871	TYR	0	0.041	-0.004	40.041	0.073	0.073	0.000	0.000	0.000	0.000
195	A	872	GLN	0	0.002	0.002	41.586	0.073	0.073	0.000	0.000	0.000	0.000
196	A	873	GLU	-1	-0.712	-0.823	37.417	8.701	8.701	0.000	0.000	0.000	0.000
197	A	874	CYS	0	-0.076	-0.004	36.683	0.171	0.171	0.000	0.000	0.000	0.000
198	A	875	LEU	0	0.000	-0.001	37.657	0.200	0.200	0.000	0.000	0.000	0.000
199	A	876	GLN	0	0.039	0.037	39.829	0.038	0.038	0.000	0.000	0.000	0.000
200	A	877	LEU	0	-0.029	-0.019	33.285	0.181	0.181	0.000	0.000	0.000	0.000
201	A	878	ALA	0	-0.025	-0.015	35.405	0.240	0.240	0.000	0.000	0.000	0.000
202	A	879	ASP	-1	-0.872	-0.914	37.687	7.864	7.864	0.000	0.000	0.000	0.000
203	A	880	MET	0	-0.047	-0.016	31.450	0.139	0.139	0.000	0.000	0.000	0.000
204	A	881	VAL	0	-0.039	-0.032	31.473	0.201	0.201	0.000	0.000	0.000	0.000
205	A	882	SER	0	-0.053	-0.045	33.724	0.085	0.085	0.000	0.000	0.000	0.000
206	A	883	SER	0	0.020	0.018	36.050	-0.138	-0.138	0.000	0.000	0.000	0.000
207	A	884	GLU	-1	-0.755	-0.873	35.619	8.885	8.885	0.000	0.000	0.000	0.000
208	A	885	ARG	1	0.907	0.974	35.628	-8.655	-8.655	0.000	0.000	0.000	0.000
209	A	886	HIS	0	0.056	0.014	31.378	0.239	0.239	0.000	0.000	0.000	0.000
210	A	887	LYS	1	0.807	0.903	31.194	-8.569	-8.569	0.000	0.000	0.000	0.000
211	A	888	LEU	0	0.025	0.015	28.213	0.333	0.333	0.000	0.000	0.000	0.000
212	A	889	TYR	0	-0.018	-0.031	29.300	0.473	0.473	0.000	0.000	0.000	0.000
213	A	890	LEU	0	-0.051	-0.014	29.411	0.111	0.111	0.000	0.000	0.000	0.000
214	A	891	VAL	0	-0.087	-0.035	24.134	0.361	0.361	0.000	0.000	0.000	0.000
215	A	892	PHE	0	0.001	0.001	25.491	0.480	0.480	0.000	0.000	0.000	0.000
216	A	893	SER	0	-0.026	-0.037	26.415	-0.423	-0.423	0.000	0.000	0.000	0.000
217	A	894	LYS	1	0.994	0.954	28.286	-9.319	-9.319	0.000	0.000	0.000	0.000
218	A	895	GLU	-1	-0.965	-0.981	29.076	10.540	10.540	0.000	0.000	0.000	0.000
219	A	896	GLU	-1	-0.782	-0.857	24.766	12.576	12.576	0.000	0.000	0.000	0.000
220	A	897	LEU	0	0.040	0.017	29.432	-0.208	-0.208	0.000	0.000	0.000	0.000
221	A	898	ARG	1	0.930	0.975	32.591	-9.743	-9.743	0.000	0.000	0.000	0.000
222	A	899	LYS	1	0.875	0.944	30.160	-10.190	-10.190	0.000	0.000	0.000	0.000
223	A	900	LEU	0	0.034	0.020	31.849	-0.136	-0.136	0.000	0.000	0.000	0.000
224	A	901	LEU	0	0.039	0.011	33.460	-0.215	-0.215	0.000	0.000	0.000	0.000
225	A	902	GLN	0	-0.009	-0.005	35.482	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	903	LYS	1	0.951	0.978	30.191	-10.548	-10.548	0.000	0.000	0.000	0.000
227	A	904	LEU	0	-0.001	0.013	36.106	-0.136	-0.136	0.000	0.000	0.000	0.000
228	A	905	ARG	1	0.885	0.933	38.617	-7.858	-7.858	0.000	0.000	0.000	0.000
229	A	906	GLU	-1	-0.844	-0.924	38.136	7.882	7.882	0.000	0.000	0.000	0.000
230	A	907	SER	0	0.000	-0.013	38.842	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	908	SER	0	0.007	-0.007	41.151	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	909	LEU	0	-0.062	-0.022	43.410	-0.189	-0.189	0.000	0.000	0.000	0.000
233	A	910	MET	0	0.021	0.016	41.406	-0.159	-0.159	0.000	0.000	0.000	0.000
234	A	911	LEU	0	-0.026	-0.009	44.410	-0.092	-0.092	0.000	0.000	0.000	0.000
235	A	912	LEU	0	-0.035	-0.016	47.194	-0.163	-0.163	0.000	0.000	0.000	0.000
236	A	913	ASP	-1	-0.950	-0.964	47.879	6.581	6.581	0.000	0.000	0.000	0.000
237	A	914	GLN	0	-0.090	-0.049	46.060	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	915	GLY	0	-0.039	-0.012	50.968	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	916	LEU	0	-0.040	0.002	49.272	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	917	ASP	-1	-0.809	-0.934	50.201	6.571	6.571	0.000	0.000	0.000	0.000
241	A	918	PRO	0	-0.044	-0.027	47.073	0.132	0.132	0.000	0.000	0.000	0.000
242	A	919	LEU	0	0.005	-0.002	45.106	0.229	0.229	0.000	0.000	0.000	0.000
243	A	920	GLY	0	0.011	0.021	46.615	0.101	0.101	0.000	0.000	0.000	0.000
244	A	921	TYR	0	-0.023	-0.011	46.770	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	922	GLU	-1	-0.873	-0.943	51.265	5.958	5.958	0.000	0.000	0.000	0.000
246	A	923	ILE	0	-0.041	-0.015	54.343	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	924	GLN	0	-0.063	-0.020	56.693	-0.195	-0.195	0.000	0.000	0.000	0.000

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