FMO DATABASE

FMODB ID: 6Y47Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3748686.634389
FMO2-HF: Nuclear repulsion	3640731.487771
FMO2-HF: Total energy	-107955.146618
FMO2-MP2: Total energy	-108274.764751

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.
45.567	50.299	0.467	-1.713	-3.488	-0.002

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 : 0.991 / q_NPA : 0.973

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	0.024	0.016	3.034	0.427	2.680	0.044	-0.939	-1.359	0.000
4	A	247	PHE	0	0.005	-0.010	2.791	1.522	3.069	0.423	-0.595	-1.375	-0.002
5	A	248	GLU	-1	-0.924	-0.957	4.116	-34.075	-33.574	0.000	-0.100	-0.401	0.000
6	A	249	ARG	1	0.829	0.903	6.066	22.303	22.303	0.000	0.000	0.000	0.000
7	A	250	ALA	0	0.012	-0.013	7.494	2.336	2.336	0.000	0.000	0.000	0.000
8	A	251	LEU	0	-0.018	0.001	8.581	1.960	1.960	0.000	0.000	0.000	0.000
9	A	252	GLU	-1	-0.829	-0.899	10.278	-18.249	-18.249	0.000	0.000	0.000	0.000
10	A	253	CYS	0	-0.073	-0.010	12.232	1.611	1.611	0.000	0.000	0.000	0.000
11	A	254	TYR	0	-0.039	-0.011	13.015	1.021	1.021	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.867	0.922	14.807	14.554	14.554	0.000	0.000	0.000	0.000
13	A	256	PRO	0	0.015	0.032	18.088	0.285	0.285	0.000	0.000	0.000	0.000
14	A	257	PHE	0	-0.101	-0.055	20.461	0.336	0.336	0.000	0.000	0.000	0.000
15	A	258	SER	0	-0.033	-0.019	23.324	0.502	0.502	0.000	0.000	0.000	0.000
16	A	259	ASP	-1	-0.752	-0.849	23.785	-10.270	-10.270	0.000	0.000	0.000	0.000
17	A	260	THR	0	0.000	-0.007	24.851	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	261	VAL	0	-0.030	-0.014	18.367	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	262	LEU	0	-0.018	-0.009	21.651	0.125	0.125	0.000	0.000	0.000	0.000
20	A	263	LEU	0	-0.001	-0.001	17.347	-0.661	-0.661	0.000	0.000	0.000	0.000
21	A	264	LEU	0	-0.013	-0.013	18.581	0.587	0.587	0.000	0.000	0.000	0.000
22	A	265	PRO	0	0.039	0.044	18.000	-0.856	-0.856	0.000	0.000	0.000	0.000
23	A	266	CYS	0	-0.001	0.034	15.170	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	267	THR	0	-0.045	-0.040	17.208	0.482	0.482	0.000	0.000	0.000	0.000
25	A	268	ALA	0	0.045	0.016	18.187	-0.624	-0.624	0.000	0.000	0.000	0.000
26	A	269	ARG	1	0.899	0.944	19.513	11.363	11.363	0.000	0.000	0.000	0.000
27	A	270	LYS	1	0.948	0.982	13.309	19.101	19.101	0.000	0.000	0.000	0.000
28	A	271	PRO	0	0.066	0.024	16.782	0.404	0.404	0.000	0.000	0.000	0.000
29	A	272	TYR	0	0.087	0.037	12.515	0.887	0.887	0.000	0.000	0.000	0.000
30	A	273	LEU	0	0.026	0.038	18.578	0.667	0.667	0.000	0.000	0.000	0.000
31	A	274	THR	0	-0.047	-0.017	21.270	0.711	0.711	0.000	0.000	0.000	0.000
32	A	275	SER	0	-0.039	-0.015	21.553	0.520	0.520	0.000	0.000	0.000	0.000
33	A	276	ARG	1	0.985	0.970	23.541	10.217	10.217	0.000	0.000	0.000	0.000
34	A	277	THR	0	0.055	0.038	23.866	0.281	0.281	0.000	0.000	0.000	0.000
35	A	278	HIS	0	0.068	0.046	19.191	0.513	0.513	0.000	0.000	0.000	0.000
36	A	279	ARG	1	0.844	0.917	24.269	10.676	10.676	0.000	0.000	0.000	0.000
37	A	280	ALA	0	0.005	0.000	27.182	0.301	0.301	0.000	0.000	0.000	0.000
38	A	281	LEU	0	0.046	0.014	25.113	0.266	0.266	0.000	0.000	0.000	0.000
39	A	282	ARG	1	0.804	0.872	23.504	11.274	11.274	0.000	0.000	0.000	0.000
40	A	283	SER	0	-0.102	-0.028	28.384	0.267	0.267	0.000	0.000	0.000	0.000
41	A	284	LYS	1	0.946	0.966	31.520	8.793	8.793	0.000	0.000	0.000	0.000
42	A	285	VAL	0	0.044	0.031	29.281	0.205	0.205	0.000	0.000	0.000	0.000
43	A	286	LYS	1	0.859	0.937	30.072	8.063	8.063	0.000	0.000	0.000	0.000
44	A	287	VAL	0	0.033	0.018	24.434	0.004	0.004	0.000	0.000	0.000	0.000
45	A	288	ASN	0	-0.069	-0.056	27.121	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	289	VAL	0	0.034	0.031	24.170	0.129	0.129	0.000	0.000	0.000	0.000
47	A	290	ASN	0	0.046	0.026	19.469	0.196	0.196	0.000	0.000	0.000	0.000
48	A	291	GLU	-1	-0.733	-0.827	19.305	-11.935	-11.935	0.000	0.000	0.000	0.000
49	A	292	ILE	0	0.022	0.019	13.517	-0.675	-0.675	0.000	0.000	0.000	0.000
50	A	293	ILE	0	-0.075	-0.026	14.481	0.596	0.596	0.000	0.000	0.000	0.000
51	A	294	ILE	0	0.036	0.018	13.382	-1.373	-1.373	0.000	0.000	0.000	0.000
52	A	295	SER	0	-0.056	-0.071	11.595	0.767	0.767	0.000	0.000	0.000	0.000
53	A	296	SER	0	-0.003	-0.002	10.837	-1.295	-1.295	0.000	0.000	0.000	0.000
54	A	297	PRO	0	-0.003	-0.019	6.485	0.486	0.486	0.000	0.000	0.000	0.000
55	A	298	LEU	0	-0.042	-0.027	4.828	-0.605	-0.605	0.000	0.000	0.000	0.000
56	A	299	VAL	0	0.049	0.035	7.884	2.155	2.155	0.000	0.000	0.000	0.000
57	A	300	VAL	0	-0.043	-0.044	8.826	-1.197	-1.197	0.000	0.000	0.000	0.000
58	A	301	PRO	0	0.074	0.063	10.742	1.167	1.167	0.000	0.000	0.000	0.000
59	A	302	ARG	1	0.763	0.846	13.623	13.143	13.143	0.000	0.000	0.000	0.000
60	A	303	GLU	-1	-0.876	-0.956	15.481	-14.261	-14.261	0.000	0.000	0.000	0.000
61	A	304	PHE	0	0.028	-0.004	10.805	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	305	GLU	-1	-0.737	-0.838	12.015	-15.029	-15.029	0.000	0.000	0.000	0.000
63	A	306	LEU	0	-0.071	-0.044	13.957	0.331	0.331	0.000	0.000	0.000	0.000
64	A	307	LEU	0	-0.070	-0.011	10.658	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	320	HIS	0	-0.001	-0.001	16.939	0.030	0.030	0.000	0.000	0.000	0.000
66	A	321	TRP	0	-0.072	-0.050	14.195	0.664	0.664	0.000	0.000	0.000	0.000
67	A	322	SER	0	-0.038	-0.025	14.805	0.660	0.660	0.000	0.000	0.000	0.000
68	A	323	GLU	-1	-0.779	-0.890	16.622	-16.352	-16.352	0.000	0.000	0.000	0.000
69	A	324	GLU	-1	-0.838	-0.914	12.633	-20.293	-20.293	0.000	0.000	0.000	0.000
70	A	325	GLU	-1	-0.833	-0.877	12.079	-23.138	-23.138	0.000	0.000	0.000	0.000
71	A	326	VAL	0	0.010	-0.006	12.850	-0.691	-0.691	0.000	0.000	0.000	0.000
72	A	327	SER	0	0.000	0.003	13.604	0.223	0.223	0.000	0.000	0.000	0.000
73	A	328	PHE	0	-0.047	-0.015	4.603	-1.826	-1.709	-0.001	-0.003	-0.113	0.000
74	A	329	VAL	0	-0.032	-0.030	9.652	-0.927	-0.927	0.000	0.000	0.000	0.000
75	A	330	ALA	0	0.035	0.022	11.263	0.305	0.305	0.000	0.000	0.000	0.000
76	A	331	GLY	0	0.041	0.030	10.772	0.577	0.577	0.000	0.000	0.000	0.000
77	A	332	TRP	0	-0.042	-0.031	3.983	0.294	0.608	0.001	-0.076	-0.240	0.000
78	A	333	LEU	0	-0.018	-0.014	9.130	0.774	0.774	0.000	0.000	0.000	0.000
79	A	334	LYS	1	0.879	0.947	12.407	16.627	16.627	0.000	0.000	0.000	0.000
80	A	335	ARG	1	0.943	0.985	7.163	26.574	26.574	0.000	0.000	0.000	0.000
81	A	336	PHE	0	-0.023	-0.024	8.169	0.468	0.468	0.000	0.000	0.000	0.000
82	A	337	ILE	0	0.001	0.003	13.097	0.869	0.869	0.000	0.000	0.000	0.000
83	A	338	GLU	-1	-0.811	-0.912	15.618	-15.151	-15.151	0.000	0.000	0.000	0.000
84	A	339	LYS	1	0.755	0.881	13.768	16.762	16.762	0.000	0.000	0.000	0.000
85	A	340	GLY	0	-0.086	-0.064	15.921	0.493	0.493	0.000	0.000	0.000	0.000
86	A	341	GLY	0	0.035	0.023	18.173	0.572	0.572	0.000	0.000	0.000	0.000
87	A	342	PHE	0	-0.084	-0.041	17.655	0.353	0.353	0.000	0.000	0.000	0.000
88	A	343	ARG	1	0.832	0.897	22.460	9.562	9.562	0.000	0.000	0.000	0.000
89	A	344	LYS	1	0.799	0.905	24.967	9.926	9.926	0.000	0.000	0.000	0.000
90	A	345	VAL	0	0.033	0.001	20.501	-0.359	-0.359	0.000	0.000	0.000	0.000
91	A	346	VAL	0	0.018	0.013	23.216	0.272	0.272	0.000	0.000	0.000	0.000
92	A	347	ALA	0	0.025	0.005	22.303	-0.450	-0.450	0.000	0.000	0.000	0.000
93	A	348	HIS	0	-0.027	0.008	23.000	0.323	0.323	0.000	0.000	0.000	0.000
94	A	349	VAL	0	-0.033	-0.034	19.819	-0.273	-0.273	0.000	0.000	0.000	0.000
95	A	350	THR	0	0.017	0.006	23.283	0.212	0.212	0.000	0.000	0.000	0.000
96	A	351	GLY	0	0.045	0.010	23.243	-0.479	-0.479	0.000	0.000	0.000	0.000
97	A	352	GLY	0	0.014	0.000	20.996	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	353	TYR	0	0.004	-0.029	16.735	-0.296	-0.296	0.000	0.000	0.000	0.000
99	A	354	ARG	1	0.873	0.920	19.842	10.865	10.865	0.000	0.000	0.000	0.000
100	A	355	LYS	1	1.002	1.027	20.721	13.509	13.509	0.000	0.000	0.000	0.000
101	A	356	VAL	0	-0.051	-0.016	15.106	-0.284	-0.284	0.000	0.000	0.000	0.000
102	A	357	VAL	0	-0.018	-0.026	17.932	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	358	GLU	-1	-0.812	-0.894	19.555	-11.908	-11.908	0.000	0.000	0.000	0.000
104	A	359	ARG	1	0.835	0.909	16.660	16.637	16.637	0.000	0.000	0.000	0.000
105	A	360	VAL	0	-0.022	-0.014	15.759	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	361	GLU	-1	-0.840	-0.901	18.545	-11.210	-11.210	0.000	0.000	0.000	0.000
107	A	362	ASP	-1	-0.906	-0.943	22.113	-11.640	-11.640	0.000	0.000	0.000	0.000
108	A	363	GLU	-1	-1.001	-1.002	17.496	-16.033	-16.033	0.000	0.000	0.000	0.000
109	A	364	VAL	0	-0.094	-0.045	18.517	-0.288	-0.288	0.000	0.000	0.000	0.000
110	A	365	GLU	-1	-0.932	-0.967	21.240	-10.739	-10.739	0.000	0.000	0.000	0.000
111	A	366	ALA	0	-0.084	-0.030	22.558	0.390	0.390	0.000	0.000	0.000	0.000
112	A	367	GLU	-1	-0.790	-0.881	24.414	-9.511	-9.511	0.000	0.000	0.000	0.000
113	A	368	VAL	0	0.003	-0.004	22.652	-0.334	-0.334	0.000	0.000	0.000	0.000
114	A	369	VAL	0	0.002	0.021	25.524	0.265	0.265	0.000	0.000	0.000	0.000
115	A	370	TYR	0	-0.068	-0.078	23.587	-0.499	-0.499	0.000	0.000	0.000	0.000
116	A	371	THR	0	-0.002	-0.032	27.371	0.273	0.273	0.000	0.000	0.000	0.000
117	A	372	ALA	0	-0.047	-0.022	26.816	0.246	0.246	0.000	0.000	0.000	0.000
118	A	373	GLU	-1	-0.793	-0.871	28.523	-9.067	-9.067	0.000	0.000	0.000	0.000
119	A	374	LYS	1	0.833	0.900	29.650	9.085	9.085	0.000	0.000	0.000	0.000
120	A	375	ASP	-1	-0.830	-0.922	29.512	-9.933	-9.933	0.000	0.000	0.000	0.000
121	A	376	VAL	0	-0.010	0.015	24.659	0.115	0.115	0.000	0.000	0.000	0.000
122	A	377	LEU	0	-0.079	-0.052	27.460	0.021	0.021	0.000	0.000	0.000	0.000
123	A	378	SER	0	0.067	0.057	30.634	0.255	0.255	0.000	0.000	0.000	0.000
124	A	379	ASP	-1	-0.882	-0.963	33.818	-8.029	-8.029	0.000	0.000	0.000	0.000
125	A	380	GLU	-1	-0.876	-0.920	35.708	-8.296	-8.296	0.000	0.000	0.000	0.000
126	A	381	SER	0	-0.008	-0.031	30.390	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	382	ILE	0	-0.036	-0.025	31.059	-0.184	-0.184	0.000	0.000	0.000	0.000
128	A	383	GLU	-1	-0.846	-0.903	32.704	-7.821	-7.821	0.000	0.000	0.000	0.000
129	A	384	ARG	1	0.851	0.908	32.440	8.712	8.712	0.000	0.000	0.000	0.000
130	A	385	LEU	0	-0.012	-0.010	27.156	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	386	LYS	1	0.855	0.914	30.738	7.928	7.928	0.000	0.000	0.000	0.000
132	A	387	GLN	0	-0.070	-0.035	33.190	0.068	0.068	0.000	0.000	0.000	0.000
133	A	388	GLU	-1	-0.797	-0.874	29.618	-9.301	-9.301	0.000	0.000	0.000	0.000
134	A	389	ILE	0	-0.046	-0.028	26.864	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	390	GLU	-1	-0.888	-0.924	30.170	-8.322	-8.322	0.000	0.000	0.000	0.000
136	A	391	SER	0	-0.065	-0.038	31.012	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	392	LYS	1	0.956	0.976	33.376	7.931	7.931	0.000	0.000	0.000	0.000
138	A	393	GLY	0	0.034	0.026	34.464	0.137	0.137	0.000	0.000	0.000	0.000
139	A	394	LYS	1	0.912	0.948	31.491	8.057	8.057	0.000	0.000	0.000	0.000
140	A	395	VAL	0	0.070	0.039	25.625	0.096	0.096	0.000	0.000	0.000	0.000
141	A	396	ASP	-1	-0.869	-0.917	27.510	-9.837	-9.837	0.000	0.000	0.000	0.000
142	A	397	LEU	0	0.044	0.012	20.528	-0.170	-0.170	0.000	0.000	0.000	0.000
143	A	398	TYR	0	0.005	-0.014	22.291	-0.245	-0.245	0.000	0.000	0.000	0.000
144	A	399	ARG	1	0.885	0.943	22.825	9.409	9.409	0.000	0.000	0.000	0.000
145	A	400	ARG	1	0.982	1.002	20.609	10.410	10.410	0.000	0.000	0.000	0.000
146	A	401	ILE	0	0.009	0.016	17.797	-0.411	-0.411	0.000	0.000	0.000	0.000
147	A	402	LEU	0	-0.014	-0.010	18.038	-0.483	-0.483	0.000	0.000	0.000	0.000
148	A	403	GLU	-1	-0.886	-0.959	19.684	-11.463	-11.463	0.000	0.000	0.000	0.000
149	A	404	HIS	0	-0.008	-0.006	15.172	-0.555	-0.555	0.000	0.000	0.000	0.000
150	A	405	MET	0	-0.011	-0.003	14.684	-0.881	-0.881	0.000	0.000	0.000	0.000
151	A	406	LEU	0	-0.012	0.006	15.787	-0.386	-0.386	0.000	0.000	0.000	0.000
152	A	407	SER	0	0.019	0.018	15.978	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	408	TYR	0	0.013	-0.008	7.493	-0.809	-0.809	0.000	0.000	0.000	0.000
154	A	409	GLN	0	0.014	0.014	13.042	-0.835	-0.835	0.000	0.000	0.000	0.000
155	A	410	PHE	0	-0.009	-0.011	14.677	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	411	GLY	0	-0.001	0.022	16.683	0.339	0.339	0.000	0.000	0.000	0.000
157	A	412	ILE	0	-0.029	-0.013	17.833	0.653	0.653	0.000	0.000	0.000	0.000
158	A	413	THR	0	0.007	-0.013	20.160	-0.390	-0.390	0.000	0.000	0.000	0.000
159	A	414	TRP	0	0.012	-0.004	22.709	0.370	0.370	0.000	0.000	0.000	0.000
160	A	415	SER	0	0.027	0.036	25.723	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	416	GLY	0	0.052	0.009	28.499	0.016	0.016	0.000	0.000	0.000	0.000
162	A	417	LYS	1	0.898	0.948	29.802	7.931	7.931	0.000	0.000	0.000	0.000
163	A	418	VAL	0	0.044	0.037	26.196	-0.148	-0.148	0.000	0.000	0.000	0.000
164	A	419	ALA	0	-0.051	-0.027	28.120	0.333	0.333	0.000	0.000	0.000	0.000
165	A	420	GLY	0	0.066	0.037	27.724	-0.320	-0.320	0.000	0.000	0.000	0.000
166	A	421	ARG	1	0.943	0.971	28.441	9.002	9.002	0.000	0.000	0.000	0.000
167	A	422	TYR	0	0.029	0.009	19.218	-0.094	-0.094	0.000	0.000	0.000	0.000
168	A	423	PRO	0	-0.016	-0.023	20.441	0.267	0.267	0.000	0.000	0.000	0.000
169	A	424	GLU	-1	-0.850	-0.908	21.799	-11.233	-11.233	0.000	0.000	0.000	0.000
170	A	425	LEU	0	-0.024	-0.002	21.820	0.451	0.451	0.000	0.000	0.000	0.000
171	A	426	GLU	-1	-0.810	-0.890	24.190	-10.050	-10.050	0.000	0.000	0.000	0.000
172	A	427	LEU	0	0.035	0.031	24.796	0.132	0.132	0.000	0.000	0.000	0.000
173	A	428	LEU	0	-0.055	-0.040	27.196	0.081	0.081	0.000	0.000	0.000	0.000
174	A	429	GLU	-1	-0.809	-0.909	30.778	-8.800	-8.800	0.000	0.000	0.000	0.000
175	A	430	GLY	0	0.025	0.028	33.149	0.070	0.070	0.000	0.000	0.000	0.000
176	A	431	LYS	1	0.919	0.941	36.639	6.978	6.978	0.000	0.000	0.000	0.000
177	A	432	LYS	1	0.959	0.978	33.772	8.090	8.090	0.000	0.000	0.000	0.000
178	A	433	ARG	1	0.843	0.903	28.441	9.518	9.518	0.000	0.000	0.000	0.000
179	A	434	LEU	0	-0.011	0.003	26.999	0.061	0.061	0.000	0.000	0.000	0.000
180	A	435	ALA	0	0.034	0.000	22.736	-0.252	-0.252	0.000	0.000	0.000	0.000
181	A	436	ARG	1	0.807	0.912	23.238	12.068	12.068	0.000	0.000	0.000	0.000
182	A	437	VAL	0	0.042	0.029	18.673	-0.375	-0.375	0.000	0.000	0.000	0.000
183	A	438	ASP	-1	-0.844	-0.925	19.412	-12.448	-12.448	0.000	0.000	0.000	0.000
184	A	439	ARG	1	0.839	0.868	18.636	10.702	10.702	0.000	0.000	0.000	0.000
185	A	440	ILE	0	-0.033	-0.001	18.843	-0.329	-0.329	0.000	0.000	0.000	0.000
186	A	441	TYR	0	0.004	-0.008	16.574	-0.276	-0.276	0.000	0.000	0.000	0.000
187	A	442	GLY	0	0.003	0.037	14.396	-0.885	-0.885	0.000	0.000	0.000	0.000
188	A	443	MET	0	-0.007	0.002	13.623	-0.893	-0.893	0.000	0.000	0.000	0.000
189	A	444	LEU	0	-0.044	-0.029	15.797	0.892	0.892	0.000	0.000	0.000	0.000
190	A	445	ASP	-1	-0.783	-0.863	18.822	-12.059	-12.059	0.000	0.000	0.000	0.000
191	A	446	ILE	0	0.039	0.013	21.309	0.306	0.306	0.000	0.000	0.000	0.000
192	A	447	TYR	0	-0.048	-0.050	23.927	0.265	0.265	0.000	0.000	0.000	0.000
193	A	448	GLU	-1	-0.944	-0.977	27.654	-8.663	-8.663	0.000	0.000	0.000	0.000
194	A	449	LYS	1	0.945	0.971	30.027	9.095	9.095	0.000	0.000	0.000	0.000
195	A	450	ILE	0	0.031	0.024	23.440	0.006	0.006	0.000	0.000	0.000	0.000
196	A	451	ALA	0	0.025	0.015	25.645	-0.172	-0.172	0.000	0.000	0.000	0.000
197	A	452	ALA	0	0.032	0.014	26.639	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	453	TYR	0	0.038	0.017	25.244	0.143	0.143	0.000	0.000	0.000	0.000
199	A	454	LEU	0	-0.019	-0.025	21.868	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	455	LEU	0	0.010	0.003	25.428	-0.142	-0.142	0.000	0.000	0.000	0.000
201	A	456	GLU	-1	-0.881	-0.920	27.823	-9.044	-9.044	0.000	0.000	0.000	0.000
202	A	457	LYS	1	0.752	0.868	25.569	9.682	9.682	0.000	0.000	0.000	0.000
203	A	458	ASN	0	-0.008	0.006	25.552	-0.515	-0.515	0.000	0.000	0.000	0.000
204	A	459	ILE	0	0.020	0.027	20.803	-0.335	-0.335	0.000	0.000	0.000	0.000
205	A	460	TYR	0	-0.036	-0.033	14.969	0.284	0.284	0.000	0.000	0.000	0.000
206	A	461	THR	0	-0.022	-0.002	20.468	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	462	VAL	0	-0.027	-0.031	22.354	-0.330	-0.330	0.000	0.000	0.000	0.000
208	A	463	GLU	-1	-0.827	-0.859	25.035	-9.324	-9.324	0.000	0.000	0.000	0.000
209	A	464	ILE	0	-0.032	-0.023	28.031	-0.227	-0.227	0.000	0.000	0.000	0.000
210	A	465	GLY	0	0.054	0.024	30.385	0.276	0.276	0.000	0.000	0.000	0.000
211	A	466	ASP	-1	-0.851	-0.906	33.801	-8.291	-8.291	0.000	0.000	0.000	0.000
212	A	467	PHE	0	-0.036	0.000	30.939	0.218	0.218	0.000	0.000	0.000	0.000
213	A	468	GLU	-1	-0.871	-0.921	35.793	-7.871	-7.871	0.000	0.000	0.000	0.000
214	A	469	VAL	0	0.000	0.009	30.817	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	470	LYS	1	0.961	0.963	32.859	8.234	8.234	0.000	0.000	0.000	0.000
216	A	471	GLY	0	0.042	0.045	29.794	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	472	THR	0	-0.015	-0.012	26.487	-0.361	-0.361	0.000	0.000	0.000	0.000
218	A	473	ILE	0	0.013	0.019	26.760	0.449	0.449	0.000	0.000	0.000	0.000
219	A	474	PHE	0	0.023	-0.001	26.034	-0.455	-0.455	0.000	0.000	0.000	0.000
220	A	475	ALA	0	0.086	0.030	24.189	0.189	0.189	0.000	0.000	0.000	0.000
221	A	476	GLY	0	0.016	0.017	25.947	0.137	0.137	0.000	0.000	0.000	0.000
222	A	477	GLY	0	-0.048	-0.014	29.080	0.337	0.337	0.000	0.000	0.000	0.000
223	A	478	VAL	0	-0.038	-0.040	24.727	0.163	0.163	0.000	0.000	0.000	0.000
224	A	479	LEU	0	-0.020	0.009	27.998	0.033	0.033	0.000	0.000	0.000	0.000
225	A	480	ARG	1	0.852	0.883	26.489	9.541	9.541	0.000	0.000	0.000	0.000
226	A	481	ALA	0	0.016	-0.005	21.776	0.033	0.033	0.000	0.000	0.000	0.000
227	A	482	ASP	-1	-0.755	-0.856	19.334	-14.434	-14.434	0.000	0.000	0.000	0.000
228	A	483	GLU	-1	-0.792	-0.895	18.432	-14.064	-14.064	0.000	0.000	0.000	0.000
229	A	484	LYS	1	0.795	0.881	15.071	12.818	12.818	0.000	0.000	0.000	0.000
230	A	485	ILE	0	-0.008	0.024	14.213	-1.112	-1.112	0.000	0.000	0.000	0.000
231	A	486	ARG	1	0.915	0.957	6.506	26.597	26.597	0.000	0.000	0.000	0.000
232	A	487	PRO	0	0.056	-0.008	12.021	0.380	0.380	0.000	0.000	0.000	0.000
233	A	488	ASN	0	-0.001	0.029	12.825	1.391	1.391	0.000	0.000	0.000	0.000
234	A	489	ASP	-1	-0.866	-0.916	13.134	-19.590	-19.590	0.000	0.000	0.000	0.000
235	A	490	VAL	0	-0.067	-0.036	15.682	0.724	0.724	0.000	0.000	0.000	0.000
236	A	491	VAL	0	0.010	0.002	18.819	-0.116	-0.116	0.000	0.000	0.000	0.000
237	A	492	VAL	0	-0.040	-0.027	21.228	0.373	0.373	0.000	0.000	0.000	0.000
238	A	493	PHE	0	0.011	0.012	24.836	0.064	0.064	0.000	0.000	0.000	0.000
239	A	494	HIS	0	0.007	-0.022	26.985	0.023	0.023	0.000	0.000	0.000	0.000
240	A	495	ASN	0	0.025	0.002	30.512	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	496	SER	0	-0.036	-0.030	33.740	0.093	0.093	0.000	0.000	0.000	0.000
242	A	497	ARG	1	0.854	0.911	36.808	7.918	7.918	0.000	0.000	0.000	0.000
243	A	498	ILE	0	-0.056	-0.019	33.551	0.057	0.057	0.000	0.000	0.000	0.000
244	A	499	PHE	0	0.062	0.027	29.581	-0.160	-0.160	0.000	0.000	0.000	0.000
245	A	500	GLY	0	-0.019	-0.017	29.160	0.268	0.268	0.000	0.000	0.000	0.000
246	A	501	VAL	0	-0.023	0.005	23.502	-0.256	-0.256	0.000	0.000	0.000	0.000
247	A	502	GLY	0	0.025	0.000	23.516	0.384	0.384	0.000	0.000	0.000	0.000
248	A	503	LEU	0	-0.039	-0.007	17.526	-0.222	-0.222	0.000	0.000	0.000	0.000
249	A	504	ALA	0	0.028	0.012	17.581	0.463	0.463	0.000	0.000	0.000	0.000
250	A	505	ALA	0	-0.022	-0.008	17.607	-0.629	-0.629	0.000	0.000	0.000	0.000
251	A	506	MET	0	-0.051	-0.011	16.461	-0.684	-0.684	0.000	0.000	0.000	0.000
252	A	507	SER	0	0.009	-0.010	14.475	0.404	0.404	0.000	0.000	0.000	0.000
253	A	508	GLY	0	0.029	0.010	16.112	0.700	0.700	0.000	0.000	0.000	0.000
254	A	509	LYS	1	0.856	0.909	14.139	18.971	18.971	0.000	0.000	0.000	0.000
255	A	510	GLH	0	-0.036	-0.047	17.954	0.546	0.546	0.000	0.000	0.000	0.000
256	A	511	MET	0	-0.041	-0.013	19.341	0.734	0.734	0.000	0.000	0.000	0.000
257	A	512	ALA	0	-0.005	0.019	22.479	0.458	0.458	0.000	0.000	0.000	0.000
258	A	513	GLY	0	0.007	0.020	23.127	0.261	0.261	0.000	0.000	0.000	0.000
259	A	514	SER	0	0.010	0.005	23.642	0.514	0.514	0.000	0.000	0.000	0.000
260	A	515	GLU	-1	-0.826	-0.913	21.871	-13.560	-13.560	0.000	0.000	0.000	0.000
261	A	516	LYS	1	0.888	0.937	24.914	10.922	10.922	0.000	0.000	0.000	0.000
262	A	517	GLY	0	0.004	0.016	23.448	0.259	0.259	0.000	0.000	0.000	0.000
263	A	518	ILE	0	-0.027	-0.029	22.846	0.294	0.294	0.000	0.000	0.000	0.000
264	A	519	ALA	0	0.055	0.031	21.834	-0.603	-0.603	0.000	0.000	0.000	0.000
265	A	520	ILE	0	-0.002	-0.004	21.329	-0.602	-0.602	0.000	0.000	0.000	0.000
266	A	521	ASN	0	-0.036	-0.002	20.769	0.867	0.867	0.000	0.000	0.000	0.000
267	A	522	VAL	0	-0.021	-0.020	24.022	-0.205	-0.205	0.000	0.000	0.000	0.000
268	A	523	LYS	1	0.829	0.905	21.333	12.904	12.904	0.000	0.000	0.000	0.000
269	A	524	ARG	1	0.814	0.892	25.371	11.133	11.133	0.000	0.000	0.000	0.000
270	A	525	LYS	1	0.913	0.944	29.259	8.420	8.420	0.000	0.000	0.000	0.000
271	A	526	PHE	0	-0.017	-0.010	28.990	0.132	0.132	0.000	0.000	0.000	0.000
272	A	527	SER	0	0.046	0.035	34.329	0.019	0.019	0.000	0.000	0.000	0.000

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