FMO DATABASE

FMODB ID: N3M9Q

Calculation Name: 3D3K-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3D3K

Chain ID: A

ChEMBL ID:

UniProt ID: Q96F86

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3055159.321131
FMO2-HF: Nuclear repulsion	2961215.191012
FMO2-HF: Total energy	-93944.13012
FMO2-MP2: Total energy	-94216.066592

3D Structure Molmil

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:257:ACE )

Summations of interaction energy for fragment #1(A:257:ACE )

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.
3.064	3.928	3.94	-2.639	-2.165	-0.019

Interaction energy analysis for fragmet #1(A:257:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.021

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	259	ARG	1	0.913	0.936	3.859	1.657	2.460	-0.005	-0.423	-0.375	0.001
4	A	260	ARG	1	0.918	0.962	6.635	0.504	0.504	0.000	0.000	0.000	0.000
5	A	261	ILE	0	-0.008	0.007	8.780	0.129	0.129	0.000	0.000	0.000	0.000
6	A	262	ILE	0	-0.026	-0.005	11.281	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	263	VAL	0	0.008	0.004	13.934	0.046	0.046	0.000	0.000	0.000	0.000
8	A	264	PRO	0	-0.002	0.002	17.060	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	265	HIS	0	-0.010	-0.016	19.931	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	266	ASN	0	-0.005	-0.001	18.187	0.004	0.004	0.000	0.000	0.000	0.000
11	A	267	VAL	0	0.045	0.005	19.300	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	268	SER	0	-0.039	-0.016	17.549	0.022	0.022	0.000	0.000	0.000	0.000
13	A	269	LYS	1	0.927	0.988	15.980	0.005	0.005	0.000	0.000	0.000	0.000
14	A	270	GLU	-1	-0.839	-0.894	11.063	-0.468	-0.468	0.000	0.000	0.000	0.000
15	A	271	PHE	0	-0.004	0.011	11.033	0.024	0.024	0.000	0.000	0.000	0.000
16	A	272	CYS	0	-0.042	-0.013	5.712	-0.101	-0.101	0.000	0.000	0.000	0.000
17	A	273	THR	0	0.049	0.021	6.141	0.127	0.127	0.000	0.000	0.000	0.000
18	A	274	ASP	-1	-0.823	-0.919	6.762	0.714	0.714	0.000	0.000	0.000	0.000
19	A	275	SER	0	-0.081	-0.035	5.110	0.000	0.000	0.000	0.000	0.000	0.000
20	A	276	GLY	0	0.034	0.011	2.287	2.381	2.705	1.741	-1.115	-0.950	-0.006
21	A	277	LEU	0	-0.092	-0.037	2.764	-1.707	-2.042	2.201	-1.092	-0.774	-0.014
22	A	278	VAL	0	0.019	0.009	3.929	-0.041	0.031	0.003	-0.009	-0.066	0.000
23	A	279	VAL	0	-0.016	-0.017	6.789	0.019	0.019	0.000	0.000	0.000	0.000
24	A	280	PRO	0	0.000	0.011	10.136	0.030	0.030	0.000	0.000	0.000	0.000
25	A	281	SER	0	-0.044	-0.028	13.079	0.040	0.040	0.000	0.000	0.000	0.000
26	A	282	ILE	0	-0.015	-0.006	16.602	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	283	SER	0	0.031	0.003	19.397	0.011	0.011	0.000	0.000	0.000	0.000
28	A	284	TYR	0	0.081	0.023	23.091	0.003	0.003	0.000	0.000	0.000	0.000
29	A	285	GLU	-1	-0.874	-0.947	25.677	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	286	LEU	0	-0.030	-0.012	20.547	0.003	0.003	0.000	0.000	0.000	0.000
31	A	287	HIS	0	-0.006	-0.012	20.866	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	288	LYS	1	0.993	0.994	23.632	0.027	0.027	0.000	0.000	0.000	0.000
33	A	289	LYS	1	0.925	0.964	25.860	0.071	0.071	0.000	0.000	0.000	0.000
34	A	290	LEU	0	0.007	0.002	20.322	0.001	0.001	0.000	0.000	0.000	0.000
35	A	291	LEU	0	0.016	-0.003	23.877	0.005	0.005	0.000	0.000	0.000	0.000
36	A	292	SER	0	-0.021	0.016	26.367	0.003	0.003	0.000	0.000	0.000	0.000
37	A	293	VAL	0	-0.011	-0.013	26.384	0.003	0.003	0.000	0.000	0.000	0.000
38	A	294	ALA	0	0.002	-0.008	25.079	0.002	0.002	0.000	0.000	0.000	0.000
39	A	295	GLU	-1	-0.912	-0.957	26.947	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	296	LYS	1	0.847	0.937	30.457	0.030	0.030	0.000	0.000	0.000	0.000
41	A	297	HIS	0	-0.083	-0.043	27.506	0.004	0.004	0.000	0.000	0.000	0.000
42	A	298	GLY	0	0.019	0.018	30.569	0.003	0.003	0.000	0.000	0.000	0.000
43	A	299	LEU	0	-0.059	-0.020	24.840	0.004	0.004	0.000	0.000	0.000	0.000
44	A	300	THR	0	0.044	0.004	29.242	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	301	LEU	0	0.059	0.013	30.725	0.003	0.003	0.000	0.000	0.000	0.000
46	A	302	GLU	-1	-0.904	-0.950	31.546	0.015	0.015	0.000	0.000	0.000	0.000
47	A	303	ARG	1	0.955	0.992	29.734	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	304	ARG	1	0.884	0.945	26.022	0.001	0.001	0.000	0.000	0.000	0.000
49	A	305	LEU	0	-0.008	0.016	27.878	0.004	0.004	0.000	0.000	0.000	0.000
50	A	306	GLU	-1	-0.767	-0.831	30.260	0.037	0.037	0.000	0.000	0.000	0.000
51	A	307	MET	0	-0.049	-0.019	21.888	0.002	0.002	0.000	0.000	0.000	0.000
52	A	308	THR	0	-0.009	-0.042	25.056	0.008	0.008	0.000	0.000	0.000	0.000
53	A	309	GLY	0	0.031	0.025	26.262	0.005	0.005	0.000	0.000	0.000	0.000
54	A	310	VAL	0	0.008	0.009	26.416	0.005	0.005	0.000	0.000	0.000	0.000
55	A	311	CYS	0	-0.034	-0.016	22.234	0.009	0.009	0.000	0.000	0.000	0.000
56	A	312	ALA	0	0.013	-0.003	23.615	0.009	0.009	0.000	0.000	0.000	0.000
57	A	313	SER	0	-0.001	-0.007	25.265	0.005	0.005	0.000	0.000	0.000	0.000
58	A	314	GLN	0	0.022	0.009	23.822	0.008	0.008	0.000	0.000	0.000	0.000
59	A	315	MET	0	-0.038	-0.002	20.794	0.006	0.006	0.000	0.000	0.000	0.000
60	A	316	ALA	0	0.017	-0.011	23.530	0.003	0.003	0.000	0.000	0.000	0.000
61	A	317	LEU	0	0.016	-0.003	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	318	THR	0	-0.041	-0.013	21.979	0.005	0.005	0.000	0.000	0.000	0.000
63	A	319	LEU	0	-0.102	-0.049	22.919	0.002	0.002	0.000	0.000	0.000	0.000
64	A	320	LEU	0	-0.036	-0.011	26.191	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	321	GLY	0	-0.033	-0.004	27.961	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	322	GLY	0	-0.022	-0.008	28.211	0.006	0.006	0.000	0.000	0.000	0.000
67	A	323	PRO	0	-0.015	-0.011	29.480	0.003	0.003	0.000	0.000	0.000	0.000
68	A	324	NME	0	0.002	0.013	31.190	0.004	0.004	0.000	0.000	0.000	0.000
69	A	332	ACE	0	0.006	-0.008	42.061	0.000	0.000	0.000	0.000	0.000	0.000
70	A	333	GLN	0	-0.053	-0.037	40.852	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	334	ARG	1	0.927	0.982	38.672	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	335	PRO	0	0.046	0.042	34.286	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	336	THR	0	-0.014	-0.021	36.754	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	337	VAL	0	0.013	-0.008	32.478	0.002	0.002	0.000	0.000	0.000	0.000
75	A	338	ALA	0	-0.005	0.013	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.002	-0.011	32.513	0.002	0.002	0.000	0.000	0.000	0.000
77	A	340	LEU	0	-0.005	0.003	34.582	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	341	CYS	0	-0.030	0.008	34.635	0.001	0.001	0.000	0.000	0.000	0.000
79	A	342	GLY	0	0.049	0.010	35.660	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	343	PRO	0	-0.040	-0.006	37.310	0.001	0.001	0.000	0.000	0.000	0.000
81	A	344	HIS	0	-0.026	-0.028	34.033	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	345	VAL	0	0.049	0.006	31.786	0.002	0.002	0.000	0.000	0.000	0.000
83	A	346	LYS	1	0.928	0.963	27.667	0.000	0.000	0.000	0.000	0.000	0.000
84	A	347	GLY	0	0.041	0.025	31.682	0.004	0.004	0.000	0.000	0.000	0.000
85	A	348	ALA	0	-0.018	-0.018	34.277	0.002	0.002	0.000	0.000	0.000	0.000
86	A	349	GLN	0	-0.042	-0.025	27.437	0.001	0.001	0.000	0.000	0.000	0.000
87	A	350	GLY	0	0.068	0.017	30.899	0.005	0.005	0.000	0.000	0.000	0.000
88	A	351	ILE	0	-0.038	-0.013	32.273	0.003	0.003	0.000	0.000	0.000	0.000
89	A	352	SER	0	0.023	0.023	31.487	0.003	0.003	0.000	0.000	0.000	0.000
90	A	353	CYS	0	-0.069	-0.029	28.885	0.005	0.005	0.000	0.000	0.000	0.000
91	A	354	GLY	0	0.019	0.002	31.131	0.003	0.003	0.000	0.000	0.000	0.000
92	A	355	ARG	1	0.830	0.871	34.423	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	356	HIS	0	-0.035	-0.003	31.414	0.003	0.003	0.000	0.000	0.000	0.000
94	A	357	LEU	0	-0.010	-0.015	29.912	0.003	0.003	0.000	0.000	0.000	0.000
95	A	358	ALA	0	-0.013	0.006	33.480	0.001	0.001	0.000	0.000	0.000	0.000
96	A	359	ASN	0	-0.031	-0.025	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	360	HIS	0	-0.099	-0.038	32.469	0.003	0.003	0.000	0.000	0.000	0.000
98	A	361	ASP	-1	-0.933	-0.954	35.355	0.046	0.046	0.000	0.000	0.000	0.000
99	A	362	VAL	0	-0.015	-0.006	33.170	0.000	0.000	0.000	0.000	0.000	0.000
100	A	363	GLN	0	-0.017	-0.014	36.649	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	364	VAL	0	-0.003	0.005	35.799	0.001	0.001	0.000	0.000	0.000	0.000
102	A	365	ILE	0	-0.004	0.001	38.439	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	366	LEU	0	-0.003	-0.008	37.157	0.001	0.001	0.000	0.000	0.000	0.000
104	A	367	PHE	0	-0.011	-0.012	39.024	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	368	LEU	0	-0.010	-0.009	39.200	0.000	0.000	0.000	0.000	0.000	0.000
106	A	369	PRO	0	-0.025	0.019	40.815	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	370	ASN	0	0.053	-0.003	43.966	0.001	0.001	0.000	0.000	0.000	0.000
108	A	371	PHE	0	-0.071	-0.029	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	372	VAL	0	0.032	0.007	46.920	0.000	0.000	0.000	0.000	0.000	0.000
110	A	373	LYS	1	0.910	0.961	45.206	0.001	0.001	0.000	0.000	0.000	0.000
111	A	374	MET	0	0.046	0.024	44.637	0.000	0.000	0.000	0.000	0.000	0.000
112	A	375	LEU	0	0.038	0.016	37.659	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	376	GLU	-1	-0.911	-0.949	40.186	0.006	0.006	0.000	0.000	0.000	0.000
114	A	377	SER	0	0.025	0.010	35.842	0.001	0.001	0.000	0.000	0.000	0.000
115	A	378	ILE	0	0.019	0.016	37.484	0.002	0.002	0.000	0.000	0.000	0.000
116	A	379	THR	0	-0.021	-0.012	39.434	0.001	0.001	0.000	0.000	0.000	0.000
117	A	380	ASN	0	0.008	-0.007	39.006	0.001	0.001	0.000	0.000	0.000	0.000
118	A	381	GLU	-1	-0.812	-0.927	34.501	0.027	0.027	0.000	0.000	0.000	0.000
119	A	382	LEU	0	-0.009	-0.008	38.373	0.002	0.002	0.000	0.000	0.000	0.000
120	A	383	SER	0	-0.048	-0.003	41.390	0.001	0.001	0.000	0.000	0.000	0.000
121	A	384	LEU	0	0.014	0.001	37.895	0.001	0.001	0.000	0.000	0.000	0.000
122	A	385	PHE	0	0.028	0.006	37.974	0.001	0.001	0.000	0.000	0.000	0.000
123	A	386	SER	0	-0.037	-0.012	40.497	0.000	0.000	0.000	0.000	0.000	0.000
124	A	387	LYS	1	0.848	0.936	43.337	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	388	THR	0	-0.024	-0.001	39.004	0.002	0.002	0.000	0.000	0.000	0.000
126	A	389	GLN	0	0.012	0.000	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	390	GLY	0	-0.019	-0.002	40.905	0.000	0.000	0.000	0.000	0.000	0.000
128	A	391	GLN	0	-0.001	0.004	41.725	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	392	GLN	0	0.018	0.005	42.223	0.001	0.001	0.000	0.000	0.000	0.000
130	A	393	VAL	0	-0.015	-0.005	43.034	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	394	SER	0	0.040	0.013	43.851	0.000	0.000	0.000	0.000	0.000	0.000
132	A	395	SER	0	-0.016	-0.010	45.969	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	396	LEU	0	0.013	-0.007	41.423	0.001	0.001	0.000	0.000	0.000	0.000
134	A	397	LYS	1	0.875	0.931	44.705	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	398	ASP	-1	-0.859	-0.916	46.582	0.018	0.018	0.000	0.000	0.000	0.000
136	A	399	LEU	0	-0.092	-0.028	40.293	0.001	0.001	0.000	0.000	0.000	0.000
137	A	400	PRO	0	0.012	0.003	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	401	THR	0	0.005	-0.001	43.073	0.000	0.000	0.000	0.000	0.000	0.000
139	A	402	SER	0	-0.020	-0.005	42.540	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	403	PRO	0	-0.027	-0.017	37.549	0.000	0.000	0.000	0.000	0.000	0.000
141	A	404	VAL	0	-0.053	-0.011	35.442	0.001	0.001	0.000	0.000	0.000	0.000
142	A	405	ASP	-1	-0.823	-0.909	33.543	0.052	0.052	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.065	-0.039	28.380	0.005	0.005	0.000	0.000	0.000	0.000
144	A	407	VAL	0	0.020	0.017	31.840	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	408	ILE	0	-0.003	-0.004	29.166	0.003	0.003	0.000	0.000	0.000	0.000
146	A	409	ASN	0	0.014	-0.002	30.044	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	410	CYS	0	-0.009	0.009	29.821	0.002	0.002	0.000	0.000	0.000	0.000
148	A	411	LEU	0	0.040	0.009	31.824	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	412	ASP	-1	-0.742	-0.865	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	413	CYS	0	-0.045	-0.017	31.808	0.001	0.001	0.000	0.000	0.000	0.000
151	A	414	PRO	0	-0.003	-0.005	29.366	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	415	GLU	-1	-0.950	-0.978	31.748	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	416	ASN	0	-0.069	-0.026	34.887	0.000	0.000	0.000	0.000	0.000	0.000
154	A	417	VAL	0	0.082	0.035	36.594	0.001	0.001	0.000	0.000	0.000	0.000
155	A	418	PHE	0	0.020	0.008	37.561	0.000	0.000	0.000	0.000	0.000	0.000
156	A	419	LEU	0	-0.057	-0.030	36.141	0.001	0.001	0.000	0.000	0.000	0.000
157	A	420	ARG	1	0.869	0.919	31.012	0.008	0.008	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.879	-0.922	38.364	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	422	GLN	0	-0.088	-0.037	41.760	0.000	0.000	0.000	0.000	0.000	0.000
160	A	423	PRO	0	0.015	-0.008	42.753	0.001	0.001	0.000	0.000	0.000	0.000
161	A	424	TRP	0	0.031	0.002	38.465	0.001	0.001	0.000	0.000	0.000	0.000
162	A	425	TYR	0	0.051	0.044	34.400	0.002	0.002	0.000	0.000	0.000	0.000
163	A	426	LYS	1	0.987	0.984	39.515	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	427	ALA	0	-0.015	-0.003	40.878	0.001	0.001	0.000	0.000	0.000	0.000
165	A	428	ALA	0	0.025	0.010	38.890	0.002	0.002	0.000	0.000	0.000	0.000
166	A	429	VAL	0	0.021	0.013	35.500	0.002	0.002	0.000	0.000	0.000	0.000
167	A	430	ALA	0	-0.027	-0.010	37.380	0.002	0.002	0.000	0.000	0.000	0.000
168	A	431	TRP	0	-0.008	-0.016	37.343	0.002	0.002	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.025	0.002	34.626	0.002	0.002	0.000	0.000	0.000	0.000
170	A	433	ASN	0	-0.018	-0.011	34.829	0.004	0.004	0.000	0.000	0.000	0.000
171	A	434	GLN	0	-0.097	-0.047	36.683	0.001	0.001	0.000	0.000	0.000	0.000
172	A	435	ASN	0	0.014	0.019	37.258	0.003	0.003	0.000	0.000	0.000	0.000
173	A	436	ARG	1	0.925	0.951	35.721	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	437	ALA	0	0.016	0.041	33.773	0.003	0.003	0.000	0.000	0.000	0.000
175	A	438	PRO	0	-0.042	-0.013	28.407	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	439	VAL	0	0.060	0.022	29.013	0.000	0.000	0.000	0.000	0.000	0.000
177	A	440	LEU	0	-0.012	0.001	23.938	0.004	0.004	0.000	0.000	0.000	0.000
178	A	441	SER	0	0.042	0.015	25.892	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	442	ILE	0	0.005	-0.013	24.893	0.005	0.005	0.000	0.000	0.000	0.000
180	A	443	ASP	-1	-0.901	-0.950	24.182	0.004	0.004	0.000	0.000	0.000	0.000
181	A	444	PRO	0	0.001	0.020	23.688	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	445	PRO	0	-0.051	-0.047	25.505	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	446	VAL	0	0.008	-0.003	23.512	0.001	0.001	0.000	0.000	0.000	0.000
184	A	447	HIS	0	0.024	0.018	25.990	0.003	0.003	0.000	0.000	0.000	0.000
185	A	448	GLU	-1	-0.881	-0.963	29.067	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	449	VAL	0	-0.037	-0.009	28.672	0.002	0.002	0.000	0.000	0.000	0.000
187	A	450	GLU	-1	-0.863	-0.949	25.230	0.020	0.020	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.103	-0.067	28.687	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	452	GLY	0	0.000	0.005	31.591	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	453	ILE	0	-0.046	-0.021	30.566	0.002	0.002	0.000	0.000	0.000	0.000
191	A	454	ASP	-1	-0.839	-0.891	28.408	0.018	0.018	0.000	0.000	0.000	0.000
192	A	455	ALA	0	-0.044	-0.009	25.251	0.004	0.004	0.000	0.000	0.000	0.000
193	A	456	LYS	1	0.909	0.968	24.441	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	457	TRP	0	-0.015	-0.037	21.133	0.008	0.008	0.000	0.000	0.000	0.000
195	A	458	SER	0	0.053	0.019	21.339	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	459	LEU	0	-0.054	-0.021	19.578	0.012	0.012	0.000	0.000	0.000	0.000
197	A	460	ALA	0	0.039	0.022	17.979	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	461	LEU	0	0.042	0.016	19.639	0.014	0.014	0.000	0.000	0.000	0.000
199	A	462	GLY	0	0.015	0.022	18.615	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	463	LEU	0	-0.041	-0.042	13.969	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	464	PRO	0	0.008	0.021	14.711	0.005	0.005	0.000	0.000	0.000	0.000
202	A	465	LEU	0	0.071	0.041	17.807	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	466	PRO	0	-0.046	-0.020	18.995	0.005	0.005	0.000	0.000	0.000	0.000
204	A	467	LEU	0	-0.014	-0.004	19.716	0.002	0.002	0.000	0.000	0.000	0.000
205	A	468	GLY	0	0.018	-0.012	19.615	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	469	GLU	-1	-0.941	-0.981	21.646	0.012	0.012	0.000	0.000	0.000	0.000
207	A	470	HIS	0	-0.004	0.003	22.614	0.005	0.005	0.000	0.000	0.000	0.000
208	A	471	ALA	0	0.006	0.012	21.654	0.003	0.003	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.016	0.034	22.230	0.009	0.009	0.000	0.000	0.000	0.000
210	A	473	ARG	1	0.875	0.920	18.391	-0.124	-0.124	0.000	0.000	0.000	0.000
211	A	474	ILE	0	0.056	0.034	16.408	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	475	TYR	0	0.010	-0.002	16.055	0.029	0.029	0.000	0.000	0.000	0.000
213	A	476	LEU	0	-0.042	-0.010	13.340	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	477	CYS	0	-0.010	-0.014	16.413	0.025	0.025	0.000	0.000	0.000	0.000
215	A	478	ASP	-1	-0.859	-0.935	17.296	0.045	0.045	0.000	0.000	0.000	0.000
216	A	479	ILE	0	-0.010	-0.017	18.766	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	480	GLY	0	0.044	0.009	21.091	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	481	ILE	0	-0.065	-0.023	20.249	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	482	PRO	0	0.051	0.019	19.808	0.001	0.001	0.000	0.000	0.000	0.000
220	A	483	GLN	0	-0.014	-0.022	15.359	0.006	0.006	0.000	0.000	0.000	0.000
221	A	484	GLN	0	0.021	-0.008	19.037	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	485	VAL	0	0.036	0.041	22.035	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	486	PHE	0	0.001	-0.011	17.921	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	487	GLN	0	0.000	-0.004	18.023	0.000	0.000	0.000	0.000	0.000	0.000
225	A	488	GLU	-1	-0.839	-0.898	21.034	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	489	VAL	0	-0.086	-0.041	21.654	0.002	0.002	0.000	0.000	0.000	0.000
227	A	490	GLY	0	-0.024	-0.014	21.857	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	491	ILE	0	-0.026	-0.009	16.164	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	492	ASN	0	-0.020	-0.005	14.966	0.034	0.034	0.000	0.000	0.000	0.000
230	A	493	TYR	0	0.087	0.032	13.656	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	494	HIS	0	-0.025	-0.029	10.313	0.037	0.037	0.000	0.000	0.000	0.000
232	A	495	SER	0	0.031	0.011	10.924	0.002	0.002	0.000	0.000	0.000	0.000
233	A	496	PRO	0	0.005	0.008	8.517	0.024	0.024	0.000	0.000	0.000	0.000
234	A	497	PHE	0	0.029	0.013	9.494	0.105	0.105	0.000	0.000	0.000	0.000
235	A	498	GLY	0	-0.001	0.011	11.280	0.051	0.051	0.000	0.000	0.000	0.000
236	A	499	CYS	0	-0.044	-0.034	12.005	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	500	LYS	1	0.964	0.989	14.509	-0.321	-0.321	0.000	0.000	0.000	0.000
238	A	501	PHE	0	0.093	0.037	15.755	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	502	VAL	0	0.012	0.007	17.385	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	503	ILE	0	-0.070	-0.026	10.798	0.027	0.027	0.000	0.000	0.000	0.000
241	A	504	PRO	0	0.004	0.008	12.782	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	505	LEU	0	-0.052	-0.025	10.919	0.054	0.054	0.000	0.000	0.000	0.000
243	A	506	HIS	0	-0.014	-0.009	9.481	-0.101	-0.101	0.000	0.000	0.000	0.000
244	A	507	SER	0	-0.009	-0.026	10.973	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	508	NME	0	0.032	0.034	9.274	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:257:ACE )