FMO DATABASE

FMODB ID: 1JGNZ

Calculation Name: 1C8B-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C8B

Chain ID: A

ChEMBL ID:

UniProt ID: P22321

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4561783.299537
FMO2-HF: Nuclear repulsion	4437645.610432
FMO2-HF: Total energy	-124137.689105
FMO2-MP2: Total energy	-124499.214466

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:401:MET )

Summations of interaction energy for fragment #1(A:401:MET )

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.
0.967	2.758	0	-0.686	-1.106	0.004

Interaction energy analysis for fragmet #1(A:401:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.020

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].	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	403	LYS	1	0.752	0.854	3.788	1.470	3.204	-0.682	-1.052	0.004
4	A	404	GLU	-1	-0.887	-0.952	5.327	-1.447	-1.390	-0.004	-0.054	0.000
5	A	405	LEU	0	-0.038	-0.018	8.701	0.433	0.433	0.000	0.000	0.000
6	A	406	ASP	-1	-0.842	-0.903	11.397	0.200	0.200	0.000	0.000	0.000
7	A	407	LEU	0	-0.007	0.002	13.193	-0.036	-0.036	0.000	0.000	0.000
8	A	408	SER	0	-0.032	-0.019	17.027	-0.012	-0.012	0.000	0.000	0.000
9	A	409	GLN	0	-0.027	-0.025	19.512	0.015	0.015	0.000	0.000	0.000
10	A	410	TYR	0	0.007	0.005	23.102	-0.014	-0.014	0.000	0.000	0.000
11	A	411	SER	0	0.066	0.024	25.663	0.010	0.010	0.000	0.000	0.000
12	A	412	VAL	0	-0.048	-0.031	27.554	-0.010	-0.010	0.000	0.000	0.000
13	A	413	ARG	1	0.794	0.857	31.326	0.012	0.012	0.000	0.000	0.000
14	A	414	THR	0	0.011	0.012	33.259	0.003	0.003	0.000	0.000	0.000
15	A	415	ASP	-1	-0.823	-0.881	34.607	-0.012	-0.012	0.000	0.000	0.000
16	A	416	LEU	0	0.116	0.064	37.769	0.005	0.005	0.000	0.000	0.000
17	A	417	ALA	0	0.011	0.003	40.882	-0.004	-0.004	0.000	0.000	0.000
18	A	418	VAL	0	0.036	0.023	44.332	-0.002	-0.002	0.000	0.000	0.000
19	A	419	GLU	-1	-0.750	-0.856	39.856	-0.010	-0.010	0.000	0.000	0.000
20	A	420	ALA	0	0.009	0.008	41.535	-0.004	-0.004	0.000	0.000	0.000
21	A	421	LYS	1	0.835	0.923	42.511	0.011	0.011	0.000	0.000	0.000
22	A	422	ASP	-1	-0.881	-0.949	43.272	-0.021	-0.021	0.000	0.000	0.000
23	A	423	ILE	0	-0.039	-0.029	37.407	-0.004	-0.004	0.000	0.000	0.000
24	A	424	ALA	0	0.000	-0.003	41.306	-0.004	-0.004	0.000	0.000	0.000
25	A	425	LEU	0	-0.055	-0.010	43.401	-0.003	-0.003	0.000	0.000	0.000
26	A	426	GLU	-1	-0.966	-0.967	38.954	-0.047	-0.047	0.000	0.000	0.000
27	A	427	ASN	0	-0.077	-0.033	38.726	-0.005	-0.005	0.000	0.000	0.000
28	A	428	GLN	0	-0.011	-0.015	42.269	-0.001	-0.001	0.000	0.000	0.000
29	A	429	PRO	0	0.029	0.034	44.756	0.002	0.002	0.000	0.000	0.000
30	A	430	LYS	1	0.928	0.955	47.945	0.039	0.039	0.000	0.000	0.000
31	A	431	NME	0	0.003	0.002	49.586	-0.003	-0.003	0.000	0.000	0.000
32	A	439	ACE	0	-0.047	-0.039	52.008	0.000	0.000	0.000	0.000	0.000
33	A	440	VAL	0	0.001	-0.012	51.401	-0.001	-0.001	0.000	0.000	0.000
34	A	441	ILE	0	0.066	0.057	51.062	0.000	0.000	0.000	0.000	0.000
35	A	442	VAL	0	-0.006	0.009	47.868	-0.002	-0.002	0.000	0.000	0.000
36	A	443	LYS	1	0.860	0.898	50.529	0.011	0.011	0.000	0.000	0.000
37	A	444	GLU	-1	-0.782	-0.918	47.994	-0.010	-0.010	0.000	0.000	0.000
38	A	445	LYS	1	0.752	0.874	51.831	-0.002	-0.002	0.000	0.000	0.000
39	A	446	GLU	-1	-0.822	-0.915	50.207	-0.009	-0.009	0.000	0.000	0.000
40	A	447	GLU	-1	-0.969	-0.987	53.889	-0.003	-0.003	0.000	0.000	0.000
41	A	448	GLN	0	-0.032	-0.004	52.616	0.001	0.001	0.000	0.000	0.000
42	A	449	GLY	0	0.024	0.020	56.098	-0.001	-0.001	0.000	0.000	0.000
43	A	450	VAL	0	-0.042	-0.020	56.558	0.000	0.000	0.000	0.000	0.000
44	A	451	LYS	1	0.799	0.882	58.077	-0.003	-0.003	0.000	0.000	0.000
45	A	452	ILE	0	0.056	0.050	58.437	0.000	0.000	0.000	0.000	0.000
46	A	453	SER	0	-0.059	-0.047	55.811	0.000	0.000	0.000	0.000	0.000
47	A	454	MET	0	-0.016	0.052	51.572	-0.001	-0.001	0.000	0.000	0.000
48	A	455	VAL	0	-0.019	-0.008	52.468	-0.001	-0.001	0.000	0.000	0.000
49	A	456	GLU	-1	-0.690	-0.862	52.832	0.006	0.006	0.000	0.000	0.000
50	A	457	ILE	0	-0.012	-0.024	49.918	-0.002	-0.002	0.000	0.000	0.000
51	A	458	THR	0	0.026	0.024	52.409	0.002	0.002	0.000	0.000	0.000
52	A	459	GLU	-1	-0.815	-0.908	48.813	-0.003	-0.003	0.000	0.000	0.000
53	A	460	GLU	-1	-0.821	-0.879	51.603	0.006	0.006	0.000	0.000	0.000
54	A	461	GLY	0	0.087	-0.003	49.660	-0.003	-0.003	0.000	0.000	0.000
55	A	462	ALA	0	0.012	-0.007	50.732	0.002	0.002	0.000	0.000	0.000
56	A	463	GLU	-1	-0.768	-0.932	48.668	0.003	0.003	0.000	0.000	0.000
57	A	464	ALA	0	-0.103	-0.059	48.862	-0.001	-0.001	0.000	0.000	0.000
58	A	465	ILE	0	0.004	0.058	47.756	-0.002	-0.002	0.000	0.000	0.000
59	A	466	GLY	0	0.090	0.060	45.732	-0.001	-0.001	0.000	0.000	0.000
60	A	467	LYS	1	0.719	0.855	43.924	-0.002	-0.002	0.000	0.000	0.000
61	A	468	LYS	1	0.783	0.900	43.297	0.021	0.021	0.000	0.000	0.000
62	A	469	LYS	1	0.898	0.945	41.903	-0.003	-0.003	0.000	0.000	0.000
63	A	470	GLY	0	0.079	0.041	40.783	-0.001	-0.001	0.000	0.000	0.000
64	A	471	ARG	1	0.843	0.921	34.553	-0.012	-0.012	0.000	0.000	0.000
65	A	472	TYR	0	-0.017	-0.017	41.905	0.004	0.004	0.000	0.000	0.000
66	A	473	VAL	0	-0.098	-0.016	44.936	-0.002	-0.002	0.000	0.000	0.000
67	A	474	THR	0	0.064	0.028	48.681	0.002	0.002	0.000	0.000	0.000
68	A	475	LEU	0	0.011	0.032	51.011	-0.003	-0.003	0.000	0.000	0.000
69	A	476	GLU	-1	-0.800	-0.930	46.071	0.012	0.012	0.000	0.000	0.000
70	A	477	SER	0	-0.016	0.001	49.646	-0.003	-0.003	0.000	0.000	0.000
71	A	478	VAL	0	-0.007	-0.021	46.931	0.002	0.002	0.000	0.000	0.000
72	A	479	GLY	0	0.034	0.004	49.617	-0.002	-0.002	0.000	0.000	0.000
73	A	480	ILE	0	-0.063	-0.044	47.256	0.001	0.001	0.000	0.000	0.000
74	A	481	ARG	1	0.854	0.889	49.052	-0.005	-0.005	0.000	0.000	0.000
75	A	482	GLU	-1	-0.807	-0.890	47.901	0.001	0.001	0.000	0.000	0.000
76	A	483	GLN	0	-0.021	-0.022	46.098	0.001	0.001	0.000	0.000	0.000
77	A	484	ASP	-1	-0.908	-0.972	45.522	0.007	0.007	0.000	0.000	0.000
78	A	485	THR	0	-0.085	-0.037	46.829	0.001	0.001	0.000	0.000	0.000
79	A	486	GLU	-1	-0.786	-0.907	49.756	0.018	0.018	0.000	0.000	0.000
80	A	487	LYS	1	0.856	0.939	52.097	-0.017	-0.017	0.000	0.000	0.000
81	A	488	GLN	0	-0.090	-0.036	52.392	-0.001	-0.001	0.000	0.000	0.000
82	A	489	GLU	-1	-0.829	-0.926	49.620	0.015	0.015	0.000	0.000	0.000
83	A	490	GLU	-1	-0.865	-0.939	52.836	0.015	0.015	0.000	0.000	0.000
84	A	491	ALA	0	0.013	0.005	55.247	0.000	0.000	0.000	0.000	0.000
85	A	492	MET	0	-0.049	-0.024	48.661	-0.001	-0.001	0.000	0.000	0.000
86	A	493	GLU	-1	-0.940	-0.972	53.606	0.021	0.021	0.000	0.000	0.000
87	A	494	GLU	-1	-0.893	-0.932	54.447	0.011	0.011	0.000	0.000	0.000
88	A	495	VAL	0	-0.035	-0.026	55.640	0.000	0.000	0.000	0.000	0.000
89	A	496	PHE	0	-0.062	-0.020	50.328	0.000	0.000	0.000	0.000	0.000
90	A	497	ALA	0	0.044	0.009	54.407	0.001	0.001	0.000	0.000	0.000
91	A	498	LYS	1	0.791	0.905	56.829	-0.007	-0.007	0.000	0.000	0.000
92	A	499	GLU	-1	-0.871	-0.968	55.213	0.009	0.009	0.000	0.000	0.000
93	A	500	LEU	0	-0.013	0.013	52.773	0.000	0.000	0.000	0.000	0.000
94	A	501	ASN	0	-0.007	0.009	55.611	-0.001	-0.001	0.000	0.000	0.000
95	A	502	PHE	0	0.005	-0.008	58.955	0.000	0.000	0.000	0.000	0.000
96	A	503	PHE	0	0.001	-0.006	52.264	-0.001	-0.001	0.000	0.000	0.000
97	A	504	ILE	0	-0.002	0.006	55.352	0.000	0.000	0.000	0.000	0.000
98	A	505	LYS	1	0.879	0.938	57.474	-0.015	-0.015	0.000	0.000	0.000
99	A	506	SER	0	0.037	0.038	58.597	-0.001	-0.001	0.000	0.000	0.000
100	A	507	LEU	0	-0.101	-0.033	53.513	-0.001	-0.001	0.000	0.000	0.000
101	A	508	ASN	0	-0.143	-0.082	57.961	0.000	0.000	0.000	0.000	0.000
102	A	509	ILE	0	-0.032	0.001	55.741	0.001	0.001	0.000	0.000	0.000
103	A	510	PRO	0	-0.031	-0.029	60.168	-0.001	-0.001	0.000	0.000	0.000
104	A	511	ASP	-1	-0.782	-0.919	61.588	0.018	0.018	0.000	0.000	0.000
105	A	512	ASP	-1	-0.876	-0.947	62.284	0.024	0.024	0.000	0.000	0.000
106	A	513	ALA	0	-0.076	-0.026	58.974	0.000	0.000	0.000	0.000	0.000
107	A	514	SER	0	-0.020	-0.022	56.921	0.001	0.001	0.000	0.000	0.000
108	A	515	CYS	0	0.000	0.007	53.458	0.000	0.000	0.000	0.000	0.000
109	A	516	LEU	0	-0.044	-0.030	48.097	0.002	0.002	0.000	0.000	0.000
110	A	517	VAL	0	0.067	0.023	47.586	0.000	0.000	0.000	0.000	0.000
111	A	518	VAL	0	-0.035	-0.012	42.735	0.004	0.004	0.000	0.000	0.000
112	A	519	GLY	0	0.070	0.027	43.071	-0.002	-0.002	0.000	0.000	0.000
113	A	520	LEU	0	-0.088	-0.057	38.437	0.008	0.008	0.000	0.000	0.000
114	A	521	GLY	0	0.066	0.027	36.015	-0.004	-0.004	0.000	0.000	0.000
115	A	522	ASN	0	-0.123	-0.080	31.435	0.009	0.009	0.000	0.000	0.000
116	A	523	LEU	0	0.035	-0.001	34.645	-0.001	-0.001	0.000	0.000	0.000
117	A	524	SER	0	-0.075	-0.019	30.758	0.000	0.000	0.000	0.000	0.000
118	A	525	VAL	0	-0.001	0.006	28.916	0.001	0.001	0.000	0.000	0.000
119	A	526	THR	0	0.055	0.025	31.438	-0.002	-0.002	0.000	0.000	0.000
120	A	527	PRO	0	0.013	0.007	32.099	-0.002	-0.002	0.000	0.000	0.000
121	A	528	ASP	-1	-0.836	-0.907	32.972	0.072	0.072	0.000	0.000	0.000
122	A	529	ALA	0	-0.043	-0.030	34.969	0.004	0.004	0.000	0.000	0.000
123	A	530	LEU	0	0.063	0.029	37.589	-0.001	-0.001	0.000	0.000	0.000
124	A	531	GLY	0	0.072	0.037	40.051	-0.002	-0.002	0.000	0.000	0.000
125	A	532	PRO	0	-0.119	-0.063	38.542	-0.001	-0.001	0.000	0.000	0.000
126	A	533	LYS	1	0.921	0.976	39.585	-0.059	-0.059	0.000	0.000	0.000
127	A	534	ALA	0	0.006	0.027	43.344	-0.002	-0.002	0.000	0.000	0.000
128	A	535	VAL	0	-0.030	-0.042	45.277	-0.001	-0.001	0.000	0.000	0.000
129	A	536	ASP	-1	-0.996	-0.978	45.330	0.054	0.054	0.000	0.000	0.000
130	A	537	ASN	0	-0.017	0.003	47.438	-0.001	-0.001	0.000	0.000	0.000
131	A	538	LEU	0	-0.034	-0.021	49.981	-0.003	-0.003	0.000	0.000	0.000
132	A	539	LEU	0	0.008	0.012	51.736	0.001	0.001	0.000	0.000	0.000
133	A	540	ILE	0	-0.081	-0.035	51.086	0.000	0.000	0.000	0.000	0.000
134	A	541	THR	0	0.029	-0.019	54.988	0.000	0.000	0.000	0.000	0.000
135	A	542	ARG	1	0.986	1.011	54.162	-0.043	-0.043	0.000	0.000	0.000
136	A	543	HIS	0	-0.015	-0.028	55.857	0.000	0.000	0.000	0.000	0.000
137	A	544	LEU	0	-0.006	-0.006	57.694	0.000	0.000	0.000	0.000	0.000
138	A	545	PHE	0	0.026	0.006	60.585	-0.001	-0.001	0.000	0.000	0.000
139	A	546	GLU	-1	-1.005	-0.995	57.896	0.037	0.037	0.000	0.000	0.000
140	A	547	LEU	0	-0.034	-0.032	57.516	0.000	0.000	0.000	0.000	0.000
141	A	548	GLN	0	-0.034	-0.020	61.751	0.000	0.000	0.000	0.000	0.000
142	A	549	PRO	0	-0.132	-0.026	64.687	-0.001	-0.001	0.000	0.000	0.000
143	A	550	GLU	-1	-0.886	-0.926	65.650	0.024	0.024	0.000	0.000	0.000
144	A	551	SER	0	-0.081	-0.062	66.322	0.001	0.001	0.000	0.000	0.000
145	A	552	VAL	0	-0.049	-0.023	66.029	-0.001	-0.001	0.000	0.000	0.000
146	A	553	GLN	0	-0.051	-0.032	65.562	0.000	0.000	0.000	0.000	0.000
147	A	554	ASP	-1	-0.897	-0.938	66.420	0.023	0.023	0.000	0.000	0.000
148	A	555	GLY	0	0.002	0.004	66.875	0.000	0.000	0.000	0.000	0.000
149	A	556	PHE	0	-0.018	-0.021	62.253	0.001	0.001	0.000	0.000	0.000
150	A	557	ARG	1	0.912	0.970	57.880	-0.025	-0.025	0.000	0.000	0.000
151	A	558	PRO	0	-0.040	0.020	59.091	0.001	0.001	0.000	0.000	0.000
152	A	559	VAL	0	0.094	0.031	53.378	0.001	0.001	0.000	0.000	0.000
153	A	560	SER	0	-0.084	-0.046	51.978	0.002	0.002	0.000	0.000	0.000
154	A	561	ALA	0	0.091	0.047	48.556	-0.001	-0.001	0.000	0.000	0.000
155	A	562	ILE	0	-0.053	-0.003	43.813	0.003	0.003	0.000	0.000	0.000
156	A	563	VAL	0	0.071	0.031	40.106	-0.001	-0.001	0.000	0.000	0.000
157	A	564	PRO	0	-0.032	-0.010	38.682	0.005	0.005	0.000	0.000	0.000
158	A	565	GLY	0	0.039	0.021	35.839	0.006	0.006	0.000	0.000	0.000
159	A	566	VAL	0	0.025	0.003	35.623	0.008	0.008	0.000	0.000	0.000
160	A	567	MET	0	-0.073	-0.027	37.404	0.002	0.002	0.000	0.000	0.000
161	A	568	GLY	0	-0.023	0.005	33.350	0.006	0.006	0.000	0.000	0.000
162	A	569	MET	0	-0.048	-0.023	25.596	0.002	0.002	0.000	0.000	0.000
163	A	570	THR	0	0.030	0.003	31.322	0.005	0.005	0.000	0.000	0.000
164	A	571	GLY	0	-0.020	-0.009	30.918	0.005	0.005	0.000	0.000	0.000
165	A	572	ILE	0	-0.043	-0.017	31.935	-0.002	-0.002	0.000	0.000	0.000
166	A	573	GLU	-1	-0.926	-0.956	32.661	0.107	0.107	0.000	0.000	0.000
167	A	574	THR	0	0.014	-0.012	34.590	-0.005	-0.005	0.000	0.000	0.000
168	A	575	SER	0	0.057	0.017	36.612	-0.003	-0.003	0.000	0.000	0.000
169	A	576	ASP	-1	-0.782	-0.895	36.980	0.083	0.083	0.000	0.000	0.000
170	A	577	ILE	0	-0.093	-0.043	37.357	-0.003	-0.003	0.000	0.000	0.000
171	A	578	ILE	0	-0.066	-0.025	40.245	-0.002	-0.002	0.000	0.000	0.000
172	A	579	PHE	0	-0.006	0.021	42.217	-0.004	-0.004	0.000	0.000	0.000
173	A	580	GLY	0	0.017	-0.008	43.209	-0.003	-0.003	0.000	0.000	0.000
174	A	581	VAL	0	-0.047	-0.045	44.849	-0.003	-0.003	0.000	0.000	0.000
175	A	582	VAL	0	0.080	0.062	46.960	-0.003	-0.003	0.000	0.000	0.000
176	A	583	LYS	1	0.958	1.007	48.134	-0.055	-0.055	0.000	0.000	0.000
177	A	584	LYS	1	0.825	0.921	46.342	-0.066	-0.066	0.000	0.000	0.000
178	A	585	VAL	0	-0.047	-0.040	50.430	-0.002	-0.002	0.000	0.000	0.000
179	A	586	ASN	0	-0.039	-0.042	51.959	-0.002	-0.002	0.000	0.000	0.000
180	A	587	PRO	0	-0.098	-0.005	50.944	-0.002	-0.002	0.000	0.000	0.000
181	A	588	ASP	-1	-0.786	-0.898	54.216	0.029	0.029	0.000	0.000	0.000
182	A	589	PHE	0	-0.049	-0.029	53.094	-0.001	-0.001	0.000	0.000	0.000
183	A	590	ILE	0	-0.024	-0.004	46.795	0.001	0.001	0.000	0.000	0.000
184	A	591	ILE	0	0.045	0.016	48.901	-0.002	-0.002	0.000	0.000	0.000
185	A	592	ALA	0	-0.058	-0.026	43.364	0.003	0.003	0.000	0.000	0.000
186	A	593	ILE	0	0.041	0.034	43.279	-0.002	-0.002	0.000	0.000	0.000
187	A	594	ASP	-1	-0.880	-0.962	37.915	0.055	0.055	0.000	0.000	0.000
188	A	595	ALA	0	0.007	-0.005	37.082	-0.004	-0.004	0.000	0.000	0.000
189	A	596	LEU	0	-0.023	-0.027	37.017	0.002	0.002	0.000	0.000	0.000
190	A	597	ALA	0	0.046	0.022	33.865	0.000	0.000	0.000	0.000	0.000
191	A	598	ALA	0	0.028	0.010	35.740	-0.003	-0.003	0.000	0.000	0.000
192	A	599	ARG	1	0.863	0.913	35.900	0.030	0.030	0.000	0.000	0.000
193	A	600	SER	0	-0.085	-0.039	36.734	-0.005	-0.005	0.000	0.000	0.000
194	A	601	ILE	0	0.031	-0.007	35.001	0.002	0.002	0.000	0.000	0.000
195	A	602	GLU	-1	-0.929	-0.957	38.667	-0.018	-0.018	0.000	0.000	0.000
196	A	603	ARG	1	0.878	0.968	41.632	0.006	0.006	0.000	0.000	0.000
197	A	604	VAL	0	-0.007	0.011	37.404	0.003	0.003	0.000	0.000	0.000
198	A	605	ASN	0	-0.009	-0.006	38.843	0.002	0.002	0.000	0.000	0.000
199	A	606	ALA	0	0.084	0.034	42.204	0.000	0.000	0.000	0.000	0.000
200	A	607	THR	0	-0.064	-0.026	43.560	-0.002	-0.002	0.000	0.000	0.000
201	A	608	ILE	0	0.040	0.025	44.745	0.002	0.002	0.000	0.000	0.000
202	A	609	GLN	0	-0.025	-0.029	44.245	-0.005	-0.005	0.000	0.000	0.000
203	A	610	ILE	0	0.055	0.039	46.499	0.004	0.004	0.000	0.000	0.000
204	A	611	SER	0	-0.022	-0.015	46.691	-0.002	-0.002	0.000	0.000	0.000
205	A	612	ASP	-1	-0.838	-0.925	48.931	0.020	0.020	0.000	0.000	0.000
206	A	613	SER	0	-0.115	-0.057	45.296	0.001	0.001	0.000	0.000	0.000
207	A	614	GLY	0	0.077	0.029	45.541	0.002	0.002	0.000	0.000	0.000
208	A	615	ILE	0	-0.020	-0.016	39.085	-0.001	-0.001	0.000	0.000	0.000
209	A	616	HIS	0	0.015	-0.002	39.190	0.001	0.001	0.000	0.000	0.000
210	A	617	PRO	0	-0.032	-0.025	35.509	0.002	0.002	0.000	0.000	0.000
211	A	618	GLY	0	-0.079	-0.061	33.635	0.001	0.001	0.000	0.000	0.000
212	A	619	SER	0	-0.040	-0.036	33.442	-0.004	-0.004	0.000	0.000	0.000
213	A	620	GLY	0	0.072	0.071	33.305	-0.002	-0.002	0.000	0.000	0.000
214	A	621	VAL	0	-0.022	0.005	26.894	0.000	0.000	0.000	0.000	0.000
215	A	622	GLY	0	0.044	-0.006	29.780	-0.009	-0.009	0.000	0.000	0.000
216	A	623	ASN	0	-0.118	-0.052	28.590	-0.010	-0.010	0.000	0.000	0.000
217	A	624	LYS	1	0.961	1.013	31.312	-0.057	-0.057	0.000	0.000	0.000
218	A	625	ARG	1	0.951	0.966	31.950	-0.095	-0.095	0.000	0.000	0.000
219	A	626	LYS	1	0.844	0.913	36.534	-0.048	-0.048	0.000	0.000	0.000
220	A	627	GLU	-1	-0.838	-0.918	39.913	0.053	0.053	0.000	0.000	0.000
221	A	628	ILE	0	-0.015	0.009	42.566	-0.003	-0.003	0.000	0.000	0.000
222	A	629	SER	0	0.091	0.071	45.625	0.002	0.002	0.000	0.000	0.000
223	A	630	TYR	0	-0.049	-0.048	46.072	0.001	0.001	0.000	0.000	0.000
224	A	631	GLU	-1	-0.918	-0.940	41.263	0.051	0.051	0.000	0.000	0.000
225	A	632	THR	0	0.012	0.016	45.280	0.000	0.000	0.000	0.000	0.000
226	A	633	LEU	0	-0.048	-0.015	40.026	0.001	0.001	0.000	0.000	0.000
227	A	634	NME	0	-0.019	-0.005	44.017	0.002	0.002	0.000	0.000	0.000
228	A	642	ACE	0	0.113	0.054	46.048	0.001	0.001	0.000	0.000	0.000
229	A	643	PRO	0	-0.185	-0.112	46.963	0.001	0.001	0.000	0.000	0.000
230	A	644	THR	0	0.017	0.009	49.998	-0.002	-0.002	0.000	0.000	0.000
231	A	645	VAL	0	0.055	0.017	50.767	0.001	0.001	0.000	0.000	0.000
232	A	646	VAL	0	-0.030	-0.015	46.123	0.002	0.002	0.000	0.000	0.000
233	A	647	ASP	-1	-0.869	-0.937	49.186	0.022	0.022	0.000	0.000	0.000
234	A	648	ALA	0	-0.048	-0.029	44.785	0.004	0.004	0.000	0.000	0.000
235	A	649	VAL	0	0.042	0.036	46.679	-0.003	-0.003	0.000	0.000	0.000
236	A	650	SER	0	-0.054	-0.051	41.733	0.003	0.003	0.000	0.000	0.000
237	A	651	ILE	0	0.035	0.012	41.709	-0.004	-0.004	0.000	0.000	0.000
238	A	652	THR	0	-0.088	-0.040	39.032	0.005	0.005	0.000	0.000	0.000
239	A	653	SER	0	0.045	0.030	36.500	-0.002	-0.002	0.000	0.000	0.000
240	A	654	ASP	-1	-0.818	-0.968	32.279	0.040	0.040	0.000	0.000	0.000
241	A	655	THR	0	-0.094	-0.011	33.138	-0.002	-0.002	0.000	0.000	0.000
242	A	656	ILE	0	0.011	-0.009	28.572	-0.001	-0.001	0.000	0.000	0.000
243	A	657	ASP	-1	-0.812	-0.899	26.405	-0.032	-0.032	0.000	0.000	0.000
244	A	658	PHE	0	-0.097	-0.046	27.932	-0.013	-0.013	0.000	0.000	0.000
245	A	659	ILE	0	0.024	-0.003	26.641	-0.004	-0.004	0.000	0.000	0.000
246	A	660	LEU	0	0.011	0.011	30.551	-0.006	-0.006	0.000	0.000	0.000
247	A	661	LYS	1	0.902	0.956	28.000	0.136	0.136	0.000	0.000	0.000
248	A	662	HIS	0	-0.005	-0.021	32.988	-0.004	-0.004	0.000	0.000	0.000
249	A	663	PHE	0	0.043	0.040	35.844	0.001	0.001	0.000	0.000	0.000
250	A	664	GLY	0	0.079	0.039	35.872	0.002	0.002	0.000	0.000	0.000
251	A	665	ARG	1	0.817	0.897	31.745	0.125	0.125	0.000	0.000	0.000
252	A	666	GLU	-1	-0.815	-0.913	37.345	-0.060	-0.060	0.000	0.000	0.000
253	A	667	MET	0	0.000	-0.009	39.092	0.002	0.002	0.000	0.000	0.000
254	A	668	LYS	1	0.727	0.855	37.841	0.093	0.093	0.000	0.000	0.000
255	A	669	GLU	-1	-0.865	-0.911	40.205	-0.087	-0.087	0.000	0.000	0.000
256	A	670	GLN	0	-0.093	-0.035	43.583	0.005	0.005	0.000	0.000	0.000
257	A	671	GLY	0	0.029	0.001	43.762	0.002	0.002	0.000	0.000	0.000
258	A	672	NME	0	-0.062	-0.006	42.703	-0.006	-0.006	0.000	0.000	0.000
259	A	704	ACE	0	-0.004	-0.013	42.945	-0.001	-0.001	0.000	0.000	0.000
260	A	705	LEU	0	-0.009	-0.008	42.898	0.004	0.004	0.000	0.000	0.000
261	A	706	GLY	0	0.018	0.025	40.092	-0.004	-0.004	0.000	0.000	0.000
262	A	707	MET	0	-0.004	-0.015	40.047	0.007	0.007	0.000	0.000	0.000
263	A	708	ILE	0	0.033	-0.002	40.068	-0.003	-0.003	0.000	0.000	0.000
264	A	709	GLY	0	0.087	0.065	37.033	-0.004	-0.004	0.000	0.000	0.000
265	A	710	THR	0	0.000	-0.011	36.406	-0.004	-0.004	0.000	0.000	0.000
266	A	711	LEU	0	0.003	0.001	37.853	0.004	0.004	0.000	0.000	0.000
267	A	712	PRO	0	-0.102	-0.014	32.753	-0.007	-0.007	0.000	0.000	0.000
268	A	713	ASP	-1	-0.811	-0.925	32.527	-0.110	-0.110	0.000	0.000	0.000
269	A	714	GLU	-1	-0.796	-0.878	29.337	-0.082	-0.082	0.000	0.000	0.000
270	A	715	GLU	-1	-0.982	-0.994	27.659	-0.182	-0.182	0.000	0.000	0.000
271	A	716	LYS	1	0.949	0.967	27.122	0.075	0.075	0.000	0.000	0.000
272	A	717	ARG	1	0.776	0.899	26.275	0.077	0.077	0.000	0.000	0.000
273	A	718	ARG	1	0.881	0.926	19.170	0.275	0.275	0.000	0.000	0.000
274	A	719	LEU	0	0.011	-0.012	23.059	-0.015	-0.015	0.000	0.000	0.000
275	A	720	ILE	0	0.008	-0.039	24.539	-0.009	-0.009	0.000	0.000	0.000
276	A	721	HIS	0	0.012	0.020	17.149	-0.006	-0.006	0.000	0.000	0.000
277	A	722	GLU	-1	-0.840	-0.900	19.603	-0.309	-0.309	0.000	0.000	0.000
278	A	723	VAL	0	-0.138	-0.062	20.576	-0.002	-0.002	0.000	0.000	0.000
279	A	724	LEU	0	-0.037	-0.014	22.329	0.009	0.009	0.000	0.000	0.000
280	A	725	ALA	0	-0.014	0.009	17.884	0.009	0.009	0.000	0.000	0.000
281	A	726	PRO	0	-0.036	-0.032	14.336	0.004	0.004	0.000	0.000	0.000
282	A	727	LEU	0	-0.003	0.000	16.061	0.022	0.022	0.000	0.000	0.000
283	A	728	GLY	0	0.095	0.062	18.396	0.005	0.005	0.000	0.000	0.000
284	A	729	HIS	0	-0.080	-0.052	21.190	0.001	0.001	0.000	0.000	0.000
285	A	730	ASN	0	-0.083	-0.046	19.529	0.003	0.003	0.000	0.000	0.000
286	A	731	LEU	0	0.014	0.034	22.108	0.016	0.016	0.000	0.000	0.000
287	A	732	MET	0	-0.009	0.007	24.606	-0.008	-0.008	0.000	0.000	0.000
288	A	733	VAL	0	0.003	0.003	28.090	-0.003	-0.003	0.000	0.000	0.000
289	A	734	THR	0	0.015	0.017	30.774	0.000	0.000	0.000	0.000	0.000
290	A	735	PRO	0	-0.021	-0.001	33.469	-0.002	-0.002	0.000	0.000	0.000
291	A	736	LYS	1	0.959	0.957	32.111	0.005	0.005	0.000	0.000	0.000
292	A	737	GLU	-1	-0.937	-0.952	35.049	0.020	0.020	0.000	0.000	0.000
293	A	738	VAL	0	-0.025	-0.018	34.228	0.000	0.000	0.000	0.000	0.000
294	A	739	ASP	-1	-0.883	-0.946	37.367	0.042	0.042	0.000	0.000	0.000
295	A	740	MET	0	0.032	-0.006	38.875	0.001	0.001	0.000	0.000	0.000
296	A	741	PHE	0	0.013	0.029	39.746	-0.002	-0.002	0.000	0.000	0.000
297	A	742	ILE	0	-0.068	-0.022	37.849	0.000	0.000	0.000	0.000	0.000
298	A	743	GLU	-1	-0.895	-0.967	41.295	0.047	0.047	0.000	0.000	0.000
299	A	744	ASP	-1	-0.838	-0.893	44.018	0.025	0.025	0.000	0.000	0.000
300	A	745	MET	0	-0.022	0.002	43.428	-0.001	-0.001	0.000	0.000	0.000
301	A	746	ALA	0	-0.054	-0.041	43.689	0.000	0.000	0.000	0.000	0.000
302	A	747	ASN	0	-0.052	-0.049	45.497	0.000	0.000	0.000	0.000	0.000
303	A	748	VAL	0	0.025	0.045	48.676	-0.001	-0.001	0.000	0.000	0.000
304	A	749	VAL	0	-0.036	-0.033	45.723	-0.001	-0.001	0.000	0.000	0.000
305	A	750	ALA	0	0.007	0.002	48.974	0.000	0.000	0.000	0.000	0.000
306	A	751	GLY	0	0.010	0.009	50.523	0.000	0.000	0.000	0.000	0.000
307	A	752	GLY	0	0.052	0.007	53.016	-0.001	-0.001	0.000	0.000	0.000
308	A	753	LEU	0	-0.011	-0.011	50.253	0.000	0.000	0.000	0.000	0.000
309	A	754	ASN	0	-0.064	-0.023	53.266	0.001	0.001	0.000	0.000	0.000
310	A	755	ALA	0	0.055	0.032	56.194	-0.001	-0.001	0.000	0.000	0.000
311	A	756	ALA	0	-0.055	-0.012	55.948	-0.001	-0.001	0.000	0.000	0.000
312	A	757	LEU	0	-0.098	-0.023	57.305	0.000	0.000	0.000	0.000	0.000
313	A	758	HIS	0	0.008	-0.027	60.602	0.000	0.000	0.000	0.000	0.000
314	A	759	HIS	0	-0.046	-0.027	61.728	-0.001	-0.001	0.000	0.000	0.000
315	A	760	GLU	-1	-0.907	-0.924	60.513	0.014	0.014	0.000	0.000	0.000
316	A	761	VAL	0	-0.066	-0.040	62.833	-0.001	-0.001	0.000	0.000	0.000
317	A	762	ASP	-1	-0.773	-0.912	66.571	0.009	0.009	0.000	0.000	0.000
318	A	763	GLN	0	-0.130	-0.066	68.973	0.000	0.000	0.000	0.000	0.000
319	A	764	GLU	-1	-0.992	-0.981	69.586	0.005	0.005	0.000	0.000	0.000
320	A	765	ASN	0	-0.090	-0.054	66.013	0.000	0.000	0.000	0.000	0.000
321	A	766	PHE	0	0.008	0.016	63.971	0.000	0.000	0.000	0.000	0.000
322	A	767	GLY	0	0.013	0.017	66.243	0.001	0.001	0.000	0.000	0.000
323	A	768	ALA	0	-0.036	-0.016	62.072	0.000	0.000	0.000	0.000	0.000
324	A	769	TYR	0	-0.043	-0.027	58.479	-0.001	-0.001	0.000	0.000	0.000
325	A	770	THR	0	-0.024	-0.041	62.342	-0.001	-0.001	0.000	0.000	0.000
326	A	771	HIS	-1	-0.966	-0.952	65.116	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:MET )