FMO DATABASE

FMODB ID: ZVZLN

Calculation Name: 2Q07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q07

Chain ID: A

ChEMBL ID:

UniProt ID: O29668

Base Structure: X-ray

Registration Date: 2023-09-23

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3753970.640826
FMO2-HF: Nuclear repulsion	3646014.460145
FMO2-HF: Total energy	-107956.180681
FMO2-MP2: Total energy	-108275.788762

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:244:ARG)

Summations of interaction energy for fragment #1(A:244:ARG)

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.
37.379	44.783	0.692	-3.415	-4.681	-0.019

Interaction energy analysis for fragmet #1(A:244:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.972 / q_NPA : 0.972

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	246	PHE	0	0.017	0.020	3.381	1.579	3.455	0.009	-0.787	-1.098	0.000
4	A	247	PHE	0	0.020	0.006	2.586	1.944	3.599	0.432	-0.688	-1.399	-0.002
5	A	248	GLU	-1	-0.914	-0.958	2.980	-45.707	-42.545	0.236	-1.720	-1.678	-0.015
6	A	249	ARG	1	0.834	0.899	5.768	22.919	22.919	0.000	0.000	0.000	0.000
7	A	250	ALA	0	0.022	-0.005	7.622	2.477	2.477	0.000	0.000	0.000	0.000
8	A	251	LEU	0	-0.022	-0.002	8.323	1.930	1.930	0.000	0.000	0.000	0.000
9	A	252	GLU	-1	-0.832	-0.901	9.991	-18.486	-18.486	0.000	0.000	0.000	0.000
10	A	253	CYS	0	-0.073	-0.006	12.001	1.762	1.762	0.000	0.000	0.000	0.000
11	A	254	TYR	0	-0.053	-0.012	13.032	1.097	1.097	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.877	0.924	14.838	14.748	14.748	0.000	0.000	0.000	0.000
13	A	256	PRO	0	0.009	0.022	18.196	0.209	0.209	0.000	0.000	0.000	0.000
14	A	257	PHE	0	-0.095	-0.053	20.584	0.294	0.294	0.000	0.000	0.000	0.000
15	A	258	SER	0	-0.026	-0.010	23.550	0.500	0.500	0.000	0.000	0.000	0.000
16	A	259	ASP	-1	-0.780	-0.855	24.015	-10.288	-10.288	0.000	0.000	0.000	0.000
17	A	260	THR	0	0.001	-0.018	24.611	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	261	VAL	0	-0.030	-0.014	18.172	-0.181	-0.181	0.000	0.000	0.000	0.000
19	A	262	LEU	0	-0.026	-0.005	21.105	0.282	0.282	0.000	0.000	0.000	0.000
20	A	263	LEU	0	0.007	0.006	17.100	-0.613	-0.613	0.000	0.000	0.000	0.000
21	A	264	LEU	0	-0.005	-0.013	18.400	0.627	0.627	0.000	0.000	0.000	0.000
22	A	265	PRO	0	0.044	0.045	17.932	-0.871	-0.871	0.000	0.000	0.000	0.000
23	A	266	CYS	0	-0.029	0.017	15.307	0.055	0.055	0.000	0.000	0.000	0.000
24	A	267	THR	0	-0.043	-0.033	17.370	0.395	0.395	0.000	0.000	0.000	0.000
25	A	268	ALA	0	0.051	0.015	18.296	-0.604	-0.604	0.000	0.000	0.000	0.000
26	A	269	ARG	1	0.904	0.948	19.534	11.300	11.300	0.000	0.000	0.000	0.000
27	A	270	LYS	1	0.949	0.981	13.522	18.725	18.725	0.000	0.000	0.000	0.000
28	A	271	PRO	0	0.054	0.027	16.953	0.358	0.358	0.000	0.000	0.000	0.000
29	A	272	TYR	0	0.102	0.059	12.587	0.898	0.898	0.000	0.000	0.000	0.000
30	A	273	LEU	0	-0.003	0.020	18.826	0.643	0.643	0.000	0.000	0.000	0.000
31	A	274	THR	0	-0.044	-0.026	21.507	0.693	0.693	0.000	0.000	0.000	0.000
32	A	275	SER	0	-0.046	-0.024	21.801	0.534	0.534	0.000	0.000	0.000	0.000
33	A	276	ARG	1	0.979	0.969	23.757	10.129	10.129	0.000	0.000	0.000	0.000
34	A	277	THR	0	0.059	0.033	23.831	0.259	0.259	0.000	0.000	0.000	0.000
35	A	278	HIS	0	0.072	0.045	19.347	0.489	0.489	0.000	0.000	0.000	0.000
36	A	279	ARG	1	0.858	0.931	24.246	10.583	10.583	0.000	0.000	0.000	0.000
37	A	280	ALA	0	0.000	-0.003	27.294	0.279	0.279	0.000	0.000	0.000	0.000
38	A	281	LEU	0	0.030	0.020	24.691	0.240	0.240	0.000	0.000	0.000	0.000
39	A	282	ARG	1	0.815	0.879	23.676	11.179	11.179	0.000	0.000	0.000	0.000
40	A	283	SER	0	-0.076	-0.024	28.419	0.229	0.229	0.000	0.000	0.000	0.000
41	A	284	LYS	1	0.830	0.913	31.366	8.755	8.755	0.000	0.000	0.000	0.000
42	A	285	VAL	0	0.031	0.020	29.240	0.200	0.200	0.000	0.000	0.000	0.000
43	A	286	LYS	1	0.878	0.955	30.259	7.997	7.997	0.000	0.000	0.000	0.000
44	A	287	VAL	0	0.016	0.008	24.477	0.017	0.017	0.000	0.000	0.000	0.000
45	A	288	ASN	0	-0.064	-0.049	27.184	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	289	VAL	0	0.033	0.027	23.954	0.139	0.139	0.000	0.000	0.000	0.000
47	A	290	ASN	0	0.050	0.022	19.345	0.199	0.199	0.000	0.000	0.000	0.000
48	A	291	GLU	-1	-0.752	-0.854	19.174	-11.864	-11.864	0.000	0.000	0.000	0.000
49	A	292	ILE	0	0.017	0.011	13.446	-0.700	-0.700	0.000	0.000	0.000	0.000
50	A	293	ILE	0	-0.066	-0.018	14.500	0.565	0.565	0.000	0.000	0.000	0.000
51	A	294	ILE	0	0.053	0.032	13.279	-1.417	-1.417	0.000	0.000	0.000	0.000
52	A	295	SER	0	-0.048	-0.069	11.729	0.945	0.945	0.000	0.000	0.000	0.000
53	A	296	SER	0	0.003	-0.010	10.911	-1.470	-1.470	0.000	0.000	0.000	0.000
54	A	297	PRO	0	-0.006	-0.018	6.560	0.610	0.610	0.000	0.000	0.000	0.000
55	A	298	LEU	0	-0.029	-0.016	4.906	-0.792	-0.792	0.000	0.000	0.000	0.000
56	A	299	VAL	0	0.048	0.029	7.949	2.242	2.242	0.000	0.000	0.000	0.000
57	A	300	VAL	0	-0.039	-0.033	8.639	-1.480	-1.480	0.000	0.000	0.000	0.000
58	A	301	PRO	0	0.071	0.049	10.766	1.250	1.250	0.000	0.000	0.000	0.000
59	A	302	ARG	1	0.751	0.847	13.663	13.074	13.074	0.000	0.000	0.000	0.000
60	A	303	GLU	-1	-0.823	-0.928	15.669	-14.211	-14.211	0.000	0.000	0.000	0.000
61	A	304	PHE	0	0.031	-0.002	11.230	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	305	GLU	-1	-0.723	-0.833	12.542	-14.857	-14.857	0.000	0.000	0.000	0.000
63	A	306	LEU	0	-0.079	-0.045	14.254	0.208	0.208	0.000	0.000	0.000	0.000
64	A	307	LEU	0	-0.097	-0.048	10.815	-0.593	-0.593	0.000	0.000	0.000	0.000
65	A	320	HIS	0	0.003	0.003	16.631	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	321	TRP	0	-0.080	-0.051	14.086	0.762	0.762	0.000	0.000	0.000	0.000
67	A	322	SER	0	-0.029	-0.032	14.922	0.807	0.807	0.000	0.000	0.000	0.000
68	A	323	GLU	-1	-0.766	-0.871	16.811	-16.059	-16.059	0.000	0.000	0.000	0.000
69	A	324	GLU	-1	-0.823	-0.881	12.471	-20.000	-20.000	0.000	0.000	0.000	0.000
70	A	325	GLU	-1	-0.806	-0.866	12.002	-22.271	-22.271	0.000	0.000	0.000	0.000
71	A	326	VAL	0	0.017	-0.004	12.669	-0.857	-0.857	0.000	0.000	0.000	0.000
72	A	327	SER	0	0.000	-0.010	13.618	0.418	0.418	0.000	0.000	0.000	0.000
73	A	328	PHE	0	-0.052	-0.015	4.198	-2.015	-1.855	-0.001	-0.007	-0.152	0.000
74	A	329	VAL	0	-0.027	-0.021	9.588	-0.851	-0.851	0.000	0.000	0.000	0.000
75	A	330	ALA	0	0.048	0.028	11.016	0.279	0.279	0.000	0.000	0.000	0.000
76	A	331	GLY	0	0.046	0.031	10.528	0.622	0.622	0.000	0.000	0.000	0.000
77	A	332	TRP	0	-0.059	-0.040	3.600	-0.503	0.048	0.016	-0.213	-0.354	-0.002
78	A	333	LEU	0	-0.017	-0.009	9.069	0.787	0.787	0.000	0.000	0.000	0.000
79	A	334	LYS	1	0.845	0.930	12.618	16.873	16.873	0.000	0.000	0.000	0.000
80	A	335	ARG	1	0.937	0.978	6.491	27.952	27.952	0.000	0.000	0.000	0.000
81	A	336	PHE	0	-0.029	-0.033	8.022	0.331	0.331	0.000	0.000	0.000	0.000
82	A	337	ILE	0	0.002	0.002	12.854	0.884	0.884	0.000	0.000	0.000	0.000
83	A	338	GLU	-1	-0.829	-0.914	15.133	-15.625	-15.625	0.000	0.000	0.000	0.000
84	A	339	LYS	1	0.736	0.855	13.499	17.223	17.223	0.000	0.000	0.000	0.000
85	A	340	GLY	0	-0.050	-0.038	15.574	0.451	0.451	0.000	0.000	0.000	0.000
86	A	341	GLY	0	0.019	0.014	18.157	0.588	0.588	0.000	0.000	0.000	0.000
87	A	342	PHE	0	-0.083	-0.038	17.545	0.335	0.335	0.000	0.000	0.000	0.000
88	A	343	ARG	1	0.831	0.888	22.392	9.501	9.501	0.000	0.000	0.000	0.000
89	A	344	LYS	1	0.799	0.902	24.962	9.925	9.925	0.000	0.000	0.000	0.000
90	A	345	VAL	0	0.031	-0.008	20.502	-0.355	-0.355	0.000	0.000	0.000	0.000
91	A	346	VAL	0	0.023	0.009	23.188	0.176	0.176	0.000	0.000	0.000	0.000
92	A	347	ALA	0	0.038	0.016	22.269	-0.479	-0.479	0.000	0.000	0.000	0.000
93	A	348	HIS	0	-0.032	0.010	23.243	0.341	0.341	0.000	0.000	0.000	0.000
94	A	349	VAL	0	-0.049	-0.038	19.873	-0.226	-0.226	0.000	0.000	0.000	0.000
95	A	350	THR	0	0.027	0.015	23.288	0.198	0.198	0.000	0.000	0.000	0.000
96	A	351	GLY	0	0.026	0.002	23.330	-0.462	-0.462	0.000	0.000	0.000	0.000
97	A	352	GLY	0	-0.003	-0.011	21.301	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	353	TYR	0	-0.002	-0.034	16.892	-0.303	-0.303	0.000	0.000	0.000	0.000
99	A	354	ARG	1	0.841	0.912	19.564	10.923	10.923	0.000	0.000	0.000	0.000
100	A	355	LYS	1	0.959	0.996	19.933	14.168	14.168	0.000	0.000	0.000	0.000
101	A	356	VAL	0	-0.053	-0.022	14.790	-0.297	-0.297	0.000	0.000	0.000	0.000
102	A	357	VAL	0	-0.002	-0.002	17.581	-0.412	-0.412	0.000	0.000	0.000	0.000
103	A	358	GLU	-1	-0.755	-0.867	19.726	-12.054	-12.054	0.000	0.000	0.000	0.000
104	A	359	ARG	1	0.813	0.871	16.675	16.643	16.643	0.000	0.000	0.000	0.000
105	A	360	VAL	0	-0.039	-0.023	15.798	-0.717	-0.717	0.000	0.000	0.000	0.000
106	A	361	GLU	-1	-0.840	-0.905	18.747	-11.300	-11.300	0.000	0.000	0.000	0.000
107	A	362	ASP	-1	-0.926	-0.947	22.409	-11.776	-11.776	0.000	0.000	0.000	0.000
108	A	363	GLU	-1	-0.952	-0.982	17.509	-16.255	-16.255	0.000	0.000	0.000	0.000
109	A	364	VAL	0	-0.086	-0.040	18.732	-0.492	-0.492	0.000	0.000	0.000	0.000
110	A	365	GLU	-1	-0.925	-0.963	21.382	-10.839	-10.839	0.000	0.000	0.000	0.000
111	A	366	ALA	0	-0.063	-0.017	22.508	0.396	0.396	0.000	0.000	0.000	0.000
112	A	367	GLU	-1	-0.791	-0.883	24.372	-9.593	-9.593	0.000	0.000	0.000	0.000
113	A	368	VAL	0	-0.008	0.008	22.742	-0.210	-0.210	0.000	0.000	0.000	0.000
114	A	369	VAL	0	0.006	0.021	25.370	0.374	0.374	0.000	0.000	0.000	0.000
115	A	370	TYR	0	-0.069	-0.079	23.704	-0.473	-0.473	0.000	0.000	0.000	0.000
116	A	371	THR	0	-0.009	-0.028	27.250	0.265	0.265	0.000	0.000	0.000	0.000
117	A	372	ALA	0	-0.039	-0.029	26.810	0.240	0.240	0.000	0.000	0.000	0.000
118	A	373	GLU	-1	-0.807	-0.879	28.508	-9.037	-9.037	0.000	0.000	0.000	0.000
119	A	374	LYS	1	0.788	0.892	30.408	8.851	8.851	0.000	0.000	0.000	0.000
120	A	375	ASP	-1	-0.811	-0.924	29.066	-10.042	-10.042	0.000	0.000	0.000	0.000
121	A	376	VAL	0	-0.005	0.009	24.796	0.105	0.105	0.000	0.000	0.000	0.000
122	A	377	LEU	0	-0.034	-0.028	27.829	0.050	0.050	0.000	0.000	0.000	0.000
123	A	378	SER	0	-0.004	0.007	30.705	0.348	0.348	0.000	0.000	0.000	0.000
124	A	379	ASP	-1	-0.811	-0.919	33.512	-8.228	-8.228	0.000	0.000	0.000	0.000
125	A	380	GLU	-1	-0.770	-0.860	35.334	-8.399	-8.399	0.000	0.000	0.000	0.000
126	A	381	SER	0	-0.002	-0.018	30.276	0.002	0.002	0.000	0.000	0.000	0.000
127	A	382	ILE	0	-0.052	-0.024	31.349	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	383	GLU	-1	-0.836	-0.895	32.574	-7.847	-7.847	0.000	0.000	0.000	0.000
129	A	384	ARG	1	0.845	0.907	32.055	8.774	8.774	0.000	0.000	0.000	0.000
130	A	385	LEU	0	0.004	-0.003	26.821	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	386	LYS	1	0.851	0.909	30.412	7.890	7.890	0.000	0.000	0.000	0.000
132	A	387	GLN	0	-0.068	-0.035	32.987	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	388	GLU	-1	-0.765	-0.851	29.327	-9.383	-9.383	0.000	0.000	0.000	0.000
134	A	389	ILE	0	-0.053	-0.030	26.977	-0.224	-0.224	0.000	0.000	0.000	0.000
135	A	390	GLU	-1	-0.882	-0.927	30.304	-8.339	-8.339	0.000	0.000	0.000	0.000
136	A	391	SER	0	-0.030	-0.016	30.916	0.131	0.131	0.000	0.000	0.000	0.000
137	A	392	LYS	1	0.908	0.947	33.220	8.041	8.041	0.000	0.000	0.000	0.000
138	A	393	GLY	0	0.020	0.011	34.279	0.136	0.136	0.000	0.000	0.000	0.000
139	A	394	LYS	1	0.928	0.954	31.498	8.176	8.176	0.000	0.000	0.000	0.000
140	A	395	VAL	0	0.074	0.042	25.396	0.091	0.091	0.000	0.000	0.000	0.000
141	A	396	ASP	-1	-0.833	-0.892	27.471	-10.005	-10.005	0.000	0.000	0.000	0.000
142	A	397	LEU	0	0.036	0.009	20.732	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	398	TYR	0	0.021	-0.004	22.357	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	399	ARG	1	0.862	0.928	22.976	9.505	9.505	0.000	0.000	0.000	0.000
145	A	400	ARG	1	0.840	0.901	20.775	10.531	10.531	0.000	0.000	0.000	0.000
146	A	401	ILE	0	0.025	0.024	17.931	-0.413	-0.413	0.000	0.000	0.000	0.000
147	A	402	LEU	0	-0.029	-0.016	18.306	-0.481	-0.481	0.000	0.000	0.000	0.000
148	A	403	GLU	-1	-0.824	-0.906	19.859	-11.570	-11.570	0.000	0.000	0.000	0.000
149	A	404	HIS	0	-0.012	0.002	15.129	-0.618	-0.618	0.000	0.000	0.000	0.000
150	A	405	MET	0	-0.007	-0.002	15.038	-0.853	-0.853	0.000	0.000	0.000	0.000
151	A	406	LEU	0	-0.024	-0.006	16.024	-0.381	-0.381	0.000	0.000	0.000	0.000
152	A	407	SER	0	0.025	0.020	15.961	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	408	TYR	0	0.019	-0.007	7.924	-0.887	-0.887	0.000	0.000	0.000	0.000
154	A	409	GLN	0	-0.004	0.002	13.202	-0.791	-0.791	0.000	0.000	0.000	0.000
155	A	410	PHE	0	-0.015	-0.012	14.973	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	411	GLY	0	0.013	0.024	16.724	0.413	0.413	0.000	0.000	0.000	0.000
157	A	412	ILE	0	-0.027	-0.006	17.738	0.628	0.628	0.000	0.000	0.000	0.000
158	A	413	THR	0	0.009	-0.015	20.181	-0.382	-0.382	0.000	0.000	0.000	0.000
159	A	414	TRP	0	0.024	0.003	22.786	0.379	0.379	0.000	0.000	0.000	0.000
160	A	415	SER	0	0.016	0.027	26.065	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	416	GLY	0	0.053	0.007	28.985	0.020	0.020	0.000	0.000	0.000	0.000
162	A	417	LYS	1	0.908	0.959	30.037	7.938	7.938	0.000	0.000	0.000	0.000
163	A	418	VAL	0	0.031	0.019	26.601	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	419	ALA	0	-0.029	-0.014	28.395	0.367	0.367	0.000	0.000	0.000	0.000
165	A	420	GLY	0	0.047	0.032	27.936	-0.361	-0.361	0.000	0.000	0.000	0.000
166	A	421	ARG	1	0.919	0.945	27.850	9.196	9.196	0.000	0.000	0.000	0.000
167	A	422	TYR	0	0.006	0.009	19.475	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	423	PRO	0	0.008	-0.007	20.611	0.232	0.232	0.000	0.000	0.000	0.000
169	A	424	GLU	-1	-0.818	-0.879	22.163	-11.236	-11.236	0.000	0.000	0.000	0.000
170	A	425	LEU	0	-0.008	-0.001	21.936	0.520	0.520	0.000	0.000	0.000	0.000
171	A	426	GLU	-1	-0.824	-0.888	24.552	-10.013	-10.013	0.000	0.000	0.000	0.000
172	A	427	LEU	0	0.021	0.029	24.973	0.115	0.115	0.000	0.000	0.000	0.000
173	A	428	LEU	0	-0.027	-0.016	27.486	0.060	0.060	0.000	0.000	0.000	0.000
174	A	429	GLU	-1	-0.812	-0.924	31.130	-8.880	-8.880	0.000	0.000	0.000	0.000
175	A	430	GLY	0	0.031	0.014	33.561	0.100	0.100	0.000	0.000	0.000	0.000
176	A	431	LYS	1	0.901	0.946	37.217	7.002	7.002	0.000	0.000	0.000	0.000
177	A	432	LYS	1	0.863	0.919	34.284	8.249	8.249	0.000	0.000	0.000	0.000
178	A	433	ARG	1	0.833	0.888	28.835	9.466	9.466	0.000	0.000	0.000	0.000
179	A	434	LEU	0	-0.036	-0.002	27.250	0.101	0.101	0.000	0.000	0.000	0.000
180	A	435	ALA	0	0.012	-0.008	23.206	-0.237	-0.237	0.000	0.000	0.000	0.000
181	A	436	ARG	1	0.801	0.899	23.771	12.118	12.118	0.000	0.000	0.000	0.000
182	A	437	VAL	0	0.036	0.022	19.351	-0.444	-0.444	0.000	0.000	0.000	0.000
183	A	438	ASP	-1	-0.822	-0.915	19.858	-12.228	-12.228	0.000	0.000	0.000	0.000
184	A	439	ARG	1	0.825	0.864	19.093	10.634	10.634	0.000	0.000	0.000	0.000
185	A	440	ILE	0	-0.022	0.003	19.251	-0.309	-0.309	0.000	0.000	0.000	0.000
186	A	441	TYR	0	0.021	-0.002	16.922	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	442	GLY	0	-0.003	0.036	14.565	-0.870	-0.870	0.000	0.000	0.000	0.000
188	A	443	MET	0	-0.002	0.023	13.939	-0.943	-0.943	0.000	0.000	0.000	0.000
189	A	444	LEU	0	-0.019	-0.019	16.140	0.908	0.908	0.000	0.000	0.000	0.000
190	A	445	ASP	-1	-0.787	-0.880	19.209	-12.293	-12.293	0.000	0.000	0.000	0.000
191	A	446	ILE	0	0.040	0.020	21.748	0.432	0.432	0.000	0.000	0.000	0.000
192	A	447	TYR	0	-0.015	-0.026	24.482	0.233	0.233	0.000	0.000	0.000	0.000
193	A	448	GLU	-1	-0.801	-0.888	28.150	-8.594	-8.594	0.000	0.000	0.000	0.000
194	A	449	LYS	1	0.905	0.968	30.356	9.000	9.000	0.000	0.000	0.000	0.000
195	A	450	ILE	0	0.044	0.028	23.638	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	451	ALA	0	-0.008	-0.001	26.044	-0.218	-0.218	0.000	0.000	0.000	0.000
197	A	452	ALA	0	0.037	0.012	27.089	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	453	TYR	0	0.032	0.021	25.325	0.147	0.147	0.000	0.000	0.000	0.000
199	A	454	LEU	0	-0.014	-0.017	21.701	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	455	LEU	0	0.005	0.007	25.172	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	456	GLU	-1	-0.891	-0.948	27.748	-9.117	-9.117	0.000	0.000	0.000	0.000
202	A	457	LYS	1	0.771	0.887	25.305	9.745	9.745	0.000	0.000	0.000	0.000
203	A	458	ASN	0	-0.019	0.010	25.373	-0.480	-0.480	0.000	0.000	0.000	0.000
204	A	459	ILE	0	0.031	0.031	20.397	-0.312	-0.312	0.000	0.000	0.000	0.000
205	A	460	TYR	0	-0.045	-0.038	14.969	0.262	0.262	0.000	0.000	0.000	0.000
206	A	461	THR	0	-0.016	-0.013	20.134	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	462	VAL	0	-0.041	-0.027	22.470	-0.383	-0.383	0.000	0.000	0.000	0.000
208	A	463	GLU	-1	-0.781	-0.829	25.002	-9.317	-9.317	0.000	0.000	0.000	0.000
209	A	464	ILE	0	-0.027	-0.022	27.848	-0.235	-0.235	0.000	0.000	0.000	0.000
210	A	465	GLY	0	0.068	0.034	30.316	0.279	0.279	0.000	0.000	0.000	0.000
211	A	466	ASP	-1	-0.811	-0.882	33.813	-8.351	-8.351	0.000	0.000	0.000	0.000
212	A	467	PHE	0	0.001	0.015	30.842	0.293	0.293	0.000	0.000	0.000	0.000
213	A	468	GLU	-1	-0.855	-0.936	35.817	-8.065	-8.065	0.000	0.000	0.000	0.000
214	A	469	VAL	0	0.000	0.013	30.509	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	470	LYS	1	0.960	0.968	32.831	8.221	8.221	0.000	0.000	0.000	0.000
216	A	471	GLY	0	0.041	0.039	29.902	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	472	THR	0	-0.030	-0.015	26.511	-0.363	-0.363	0.000	0.000	0.000	0.000
218	A	473	ILE	0	0.006	0.014	26.450	0.446	0.446	0.000	0.000	0.000	0.000
219	A	474	PHE	0	0.044	0.016	25.823	-0.466	-0.466	0.000	0.000	0.000	0.000
220	A	475	ALA	0	0.063	0.023	23.936	0.212	0.212	0.000	0.000	0.000	0.000
221	A	476	GLY	0	0.028	0.017	25.737	0.156	0.156	0.000	0.000	0.000	0.000
222	A	477	GLY	0	-0.041	-0.010	28.844	0.398	0.398	0.000	0.000	0.000	0.000
223	A	478	VAL	0	-0.056	-0.044	24.696	0.163	0.163	0.000	0.000	0.000	0.000
224	A	479	LEU	0	-0.024	0.000	27.973	0.097	0.097	0.000	0.000	0.000	0.000
225	A	480	ARG	1	0.829	0.860	26.371	9.632	9.632	0.000	0.000	0.000	0.000
226	A	481	ALA	0	0.008	-0.004	21.555	0.035	0.035	0.000	0.000	0.000	0.000
227	A	482	ASP	-1	-0.750	-0.856	18.629	-14.664	-14.664	0.000	0.000	0.000	0.000
228	A	483	GLU	-1	-0.786	-0.898	18.388	-14.371	-14.371	0.000	0.000	0.000	0.000
229	A	484	LYS	1	0.771	0.875	14.776	12.878	12.878	0.000	0.000	0.000	0.000
230	A	485	ILE	0	-0.010	0.025	13.720	-1.343	-1.343	0.000	0.000	0.000	0.000
231	A	486	ARG	1	0.902	0.941	6.088	27.042	27.042	0.000	0.000	0.000	0.000
232	A	487	PRO	0	-0.010	-0.021	11.587	0.645	0.645	0.000	0.000	0.000	0.000
233	A	488	ASN	0	-0.017	0.004	12.967	0.933	0.933	0.000	0.000	0.000	0.000
234	A	489	ASP	-1	-0.796	-0.885	12.888	-19.819	-19.819	0.000	0.000	0.000	0.000
235	A	490	VAL	0	-0.065	-0.040	15.365	0.698	0.698	0.000	0.000	0.000	0.000
236	A	491	VAL	0	0.003	-0.002	18.494	-0.120	-0.120	0.000	0.000	0.000	0.000
237	A	492	VAL	0	-0.023	-0.018	21.055	0.414	0.414	0.000	0.000	0.000	0.000
238	A	493	PHE	0	0.022	0.013	24.666	0.085	0.085	0.000	0.000	0.000	0.000
239	A	494	HIS	0	0.007	-0.022	26.898	0.023	0.023	0.000	0.000	0.000	0.000
240	A	495	ASN	0	0.012	0.006	30.310	0.024	0.024	0.000	0.000	0.000	0.000
241	A	496	SER	0	-0.043	-0.043	33.573	0.104	0.104	0.000	0.000	0.000	0.000
242	A	497	ARG	1	0.793	0.881	36.642	8.005	8.005	0.000	0.000	0.000	0.000
243	A	498	ILE	0	-0.058	-0.020	33.414	0.064	0.064	0.000	0.000	0.000	0.000
244	A	499	PHE	0	0.049	0.021	29.492	-0.139	-0.139	0.000	0.000	0.000	0.000
245	A	500	GLY	0	-0.012	-0.015	29.008	0.269	0.269	0.000	0.000	0.000	0.000
246	A	501	VAL	0	-0.020	-0.002	23.773	-0.227	-0.227	0.000	0.000	0.000	0.000
247	A	502	GLY	0	0.008	-0.002	23.653	0.397	0.397	0.000	0.000	0.000	0.000
248	A	503	LEU	0	-0.046	0.003	17.548	-0.234	-0.234	0.000	0.000	0.000	0.000
249	A	504	ALA	0	0.015	0.009	16.852	0.565	0.565	0.000	0.000	0.000	0.000
250	A	505	ALA	0	0.012	0.008	17.728	-0.158	-0.158	0.000	0.000	0.000	0.000
251	A	506	MET	0	-0.025	0.006	16.165	-0.431	-0.431	0.000	0.000	0.000	0.000
252	A	507	SER	0	0.026	0.000	14.115	0.376	0.376	0.000	0.000	0.000	0.000
253	A	508	GLY	0	0.050	0.031	15.898	0.740	0.740	0.000	0.000	0.000	0.000
254	A	509	LYS	1	0.868	0.906	13.828	19.159	19.159	0.000	0.000	0.000	0.000
255	A	510	GLH	0	-0.040	-0.032	17.940	0.461	0.461	0.000	0.000	0.000	0.000
256	A	511	MET	0	-0.047	-0.022	18.751	0.822	0.822	0.000	0.000	0.000	0.000
257	A	512	ALA	0	-0.021	0.004	22.253	0.523	0.523	0.000	0.000	0.000	0.000
258	A	513	GLY	0	0.024	0.023	22.946	0.132	0.132	0.000	0.000	0.000	0.000
259	A	514	SER	0	-0.033	-0.020	23.263	0.555	0.555	0.000	0.000	0.000	0.000
260	A	515	GLU	-1	-0.803	-0.891	21.781	-13.291	-13.291	0.000	0.000	0.000	0.000
261	A	516	LYS	1	0.891	0.942	24.797	10.947	10.947	0.000	0.000	0.000	0.000
262	A	517	GLY	0	0.007	0.007	23.712	0.318	0.318	0.000	0.000	0.000	0.000
263	A	518	ILE	0	-0.038	-0.021	22.817	0.234	0.234	0.000	0.000	0.000	0.000
264	A	519	ALA	0	0.034	0.012	21.791	-0.578	-0.578	0.000	0.000	0.000	0.000
265	A	520	ILE	0	-0.019	-0.028	21.166	-0.588	-0.588	0.000	0.000	0.000	0.000
266	A	521	ASN	0	-0.010	0.005	20.637	0.899	0.899	0.000	0.000	0.000	0.000
267	A	522	VAL	0	-0.043	-0.026	24.071	-0.215	-0.215	0.000	0.000	0.000	0.000
268	A	523	LYS	1	0.851	0.908	21.505	13.100	13.100	0.000	0.000	0.000	0.000
269	A	524	ARG	1	0.803	0.890	25.561	11.180	11.180	0.000	0.000	0.000	0.000
270	A	525	LYS	1	0.910	0.957	29.420	8.325	8.325	0.000	0.000	0.000	0.000
271	A	526	PHE	0	-0.015	-0.001	29.243	0.104	0.104	0.000	0.000	0.000	0.000
272	A	527	SER	0	0.036	0.024	34.541	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:244:ARG)