FMO DATABASE

FMODB ID: GQK11

Calculation Name: 2ILR-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ILR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HB96

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3115970.659722
FMO2-HF: Nuclear repulsion	3015743.467269
FMO2-HF: Total energy	-100227.192453
FMO2-MP2: Total energy	-100512.565905

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:274:ACE )

Summations of interaction energy for fragment #1(A:274: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.
1.14	2.59	-0.005	-0.667	-0.777	-0.002

Interaction energy analysis for fragmet #1(A:274:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	276	GLU	-1	-0.882	-0.948	3.849	-0.409	0.909	-0.005	-0.641	-0.671	-0.002
4	A	277	SER	0	-0.092	-0.025	4.417	0.264	0.334	0.000	-0.010	-0.060	0.000
5	A	278	LEU	0	-0.004	0.008	5.508	0.077	0.077	0.000	0.000	0.000	0.000
6	A	279	GLU	-1	-0.905	-0.946	6.202	0.396	0.396	0.000	0.000	0.000	0.000
7	A	280	LEU	0	-0.008	-0.003	8.257	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	281	PRO	0	0.050	0.035	10.465	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	282	LYS	1	1.008	0.994	13.959	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	283	ALA	0	0.070	0.035	15.636	0.009	0.009	0.000	0.000	0.000	0.000
11	A	284	ILE	0	-0.014	-0.007	12.473	0.003	0.003	0.000	0.000	0.000	0.000
12	A	285	GLN	0	-0.063	-0.049	10.659	0.017	0.017	0.000	0.000	0.000	0.000
13	A	286	ASP	-1	-0.899	-0.945	12.872	0.187	0.187	0.000	0.000	0.000	0.000
14	A	287	GLN	0	-0.062	-0.031	16.379	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	288	LEU	0	0.026	0.025	10.077	0.008	0.008	0.000	0.000	0.000	0.000
16	A	289	PRO	0	0.027	0.010	14.702	0.003	0.003	0.000	0.000	0.000	0.000
17	A	290	ARG	1	0.933	0.964	16.651	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	291	LEU	0	0.025	0.014	15.634	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	292	GLN	0	-0.010	-0.014	11.417	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	293	GLN	0	-0.053	-0.017	16.954	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	294	LEU	0	0.008	-0.008	20.519	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	295	LEU	0	0.018	0.028	16.545	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	296	LYS	1	0.884	0.933	20.501	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	297	THR	0	-0.064	-0.049	21.798	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	298	LEU	0	-0.013	0.004	22.540	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	299	GLU	-1	-0.854	-0.906	21.324	0.168	0.168	0.000	0.000	0.000	0.000
27	A	300	GLU	-1	-0.906	-0.918	25.156	0.104	0.104	0.000	0.000	0.000	0.000
28	A	301	NME	0	-0.037	-0.009	27.843	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	307	ACE	0	-0.009	-0.017	32.397	0.000	0.000	0.000	0.000	0.000	0.000
30	A	308	ALA	0	-0.017	-0.024	31.524	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	309	PRO	0	-0.002	0.021	26.216	0.001	0.001	0.000	0.000	0.000	0.000
32	A	310	PRO	0	0.010	0.029	24.398	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	311	VAL	0	0.052	0.007	25.010	0.008	0.008	0.000	0.000	0.000	0.000
34	A	312	GLU	-1	-0.869	-0.952	20.831	0.160	0.160	0.000	0.000	0.000	0.000
35	A	313	LEU	0	-0.011	-0.001	20.194	0.022	0.022	0.000	0.000	0.000	0.000
36	A	314	GLN	0	-0.030	-0.033	21.528	0.009	0.009	0.000	0.000	0.000	0.000
37	A	315	LEU	0	0.014	0.000	18.972	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	316	LEU	0	-0.021	0.002	17.015	0.022	0.022	0.000	0.000	0.000	0.000
39	A	317	HIS	0	-0.062	-0.035	18.380	0.016	0.016	0.000	0.000	0.000	0.000
40	A	318	GLU	-1	-0.962	-0.974	17.501	0.165	0.165	0.000	0.000	0.000	0.000
41	A	319	CYS	0	-0.102	-0.037	14.648	0.032	0.032	0.000	0.000	0.000	0.000
42	A	320	SER	0	0.035	0.020	14.135	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	321	PRO	0	0.068	0.003	14.915	0.038	0.038	0.000	0.000	0.000	0.000
44	A	322	SER	0	0.020	0.008	11.253	0.020	0.020	0.000	0.000	0.000	0.000
45	A	323	GLN	0	-0.010	-0.014	10.235	0.088	0.088	0.000	0.000	0.000	0.000
46	A	324	MET	0	0.009	0.019	10.918	0.116	0.116	0.000	0.000	0.000	0.000
47	A	325	ASP	-1	-0.937	-0.969	9.239	0.602	0.602	0.000	0.000	0.000	0.000
48	A	326	LEU	0	0.006	0.015	4.344	0.001	0.063	0.000	-0.016	-0.046	0.000
49	A	327	LEU	0	0.010	-0.005	7.780	0.175	0.175	0.000	0.000	0.000	0.000
50	A	328	CYS	0	-0.047	-0.041	10.483	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	329	ALA	0	0.025	0.023	7.064	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	330	GLN	0	-0.036	-0.031	5.352	0.616	0.616	0.000	0.000	0.000	0.000
53	A	331	LEU	0	-0.052	-0.017	8.871	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	332	GLN	0	-0.013	0.000	10.515	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	333	LEU	0	0.023	0.014	12.797	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	334	PRO	0	-0.062	-0.032	12.926	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	335	GLN	0	-0.051	-0.037	14.741	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	336	LEU	0	-0.006	0.036	17.225	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	337	SER	0	0.024	-0.006	20.019	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	338	ASP	-1	-0.831	-0.932	23.585	0.113	0.113	0.000	0.000	0.000	0.000
61	A	339	LEU	0	-0.055	-0.028	25.874	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	340	GLY	0	0.061	0.027	23.684	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	341	LEU	0	0.007	0.006	21.260	0.006	0.006	0.000	0.000	0.000	0.000
64	A	342	LEU	0	0.001	-0.003	23.552	0.000	0.000	0.000	0.000	0.000	0.000
65	A	343	ARG	1	0.861	0.921	26.382	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	344	LEU	0	0.053	0.034	19.346	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	345	CYS	0	-0.017	-0.008	23.985	0.003	0.003	0.000	0.000	0.000	0.000
68	A	346	THR	0	-0.018	-0.008	25.332	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	347	TRP	0	0.015	-0.011	23.902	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	348	LEU	0	-0.001	-0.006	20.753	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	349	LEU	0	-0.057	-0.023	25.005	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	350	ALA	0	-0.030	-0.013	28.357	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	351	LEU	0	-0.053	-0.008	22.792	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	352	SER	0	-0.001	0.018	27.615	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	353	PRO	0	0.035	0.011	27.097	0.002	0.002	0.000	0.000	0.000	0.000
76	A	354	ASP	-1	-0.864	-0.934	27.178	0.107	0.107	0.000	0.000	0.000	0.000
77	A	355	LEU	0	-0.048	-0.019	21.075	0.005	0.005	0.000	0.000	0.000	0.000
78	A	356	SER	0	0.062	0.018	21.526	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	357	LEU	0	0.092	0.041	22.939	0.010	0.010	0.000	0.000	0.000	0.000
80	A	358	SER	0	0.003	-0.003	19.377	0.003	0.003	0.000	0.000	0.000	0.000
81	A	359	ASN	0	0.065	0.024	17.530	0.034	0.034	0.000	0.000	0.000	0.000
82	A	360	ALA	0	0.025	0.020	18.697	0.021	0.021	0.000	0.000	0.000	0.000
83	A	361	THR	0	-0.053	-0.025	18.974	0.000	0.000	0.000	0.000	0.000	0.000
84	A	362	VAL	0	-0.018	-0.009	13.621	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	363	LEU	0	0.057	0.014	15.996	0.023	0.023	0.000	0.000	0.000	0.000
86	A	364	THR	0	-0.005	0.005	17.637	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	365	ARG	1	0.867	0.926	16.411	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	366	SER	0	0.032	0.021	13.781	0.021	0.021	0.000	0.000	0.000	0.000
89	A	367	LEU	0	-0.023	-0.014	15.347	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	368	PHE	0	-0.006	-0.029	18.570	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	369	LEU	0	0.003	0.015	16.713	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	370	GLY	0	0.027	0.012	17.596	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	371	ARG	1	0.900	0.948	18.418	-0.192	-0.192	0.000	0.000	0.000	0.000
94	A	372	ILE	0	0.001	-0.001	21.540	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	373	LEU	0	-0.010	-0.020	19.024	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	374	SER	0	-0.012	0.001	20.752	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	375	LEU	0	-0.100	-0.020	23.265	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	376	THR	0	0.042	0.020	26.813	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	377	SER	0	-0.053	-0.028	29.705	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	378	SER	0	0.037	0.009	30.634	0.004	0.004	0.000	0.000	0.000	0.000
101	A	379	ALA	0	0.019	0.021	28.985	0.002	0.002	0.000	0.000	0.000	0.000
102	A	380	SER	0	0.027	0.007	28.895	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	381	ARG	1	1.013	0.994	31.227	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	382	LEU	0	-0.029	-0.009	29.084	0.000	0.000	0.000	0.000	0.000	0.000
105	A	383	LEU	0	0.059	0.053	24.609	0.006	0.006	0.000	0.000	0.000	0.000
106	A	384	THR	0	0.026	0.003	27.953	0.004	0.004	0.000	0.000	0.000	0.000
107	A	385	THR	0	-0.039	-0.030	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	386	ALA	0	0.014	0.000	26.031	0.001	0.001	0.000	0.000	0.000	0.000
109	A	387	LEU	0	0.019	0.008	25.246	0.003	0.003	0.000	0.000	0.000	0.000
110	A	388	THR	0	-0.033	-0.030	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	389	SER	0	-0.019	-0.001	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	390	PHE	0	0.021	0.002	22.820	0.000	0.000	0.000	0.000	0.000	0.000
113	A	391	ALA	0	0.021	0.000	27.817	0.000	0.000	0.000	0.000	0.000	0.000
114	A	392	ALA	0	-0.010	0.007	29.006	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	393	LYS	1	0.902	0.975	29.445	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	394	TYR	0	0.014	0.014	26.019	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	395	THR	0	0.016	-0.007	27.451	0.003	0.003	0.000	0.000	0.000	0.000
118	A	396	TYR	0	0.075	0.021	27.264	0.002	0.002	0.000	0.000	0.000	0.000
119	A	397	PRO	0	-0.004	0.019	24.011	0.001	0.001	0.000	0.000	0.000	0.000
120	A	398	VAL	0	0.026	0.028	24.011	0.006	0.006	0.000	0.000	0.000	0.000
121	A	399	CYS	0	-0.017	-0.004	24.819	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	400	SER	0	-0.002	-0.039	25.119	0.001	0.001	0.000	0.000	0.000	0.000
123	A	401	ALA	0	-0.045	-0.014	20.552	0.001	0.001	0.000	0.000	0.000	0.000
124	A	402	LEU	0	-0.004	-0.006	21.081	0.006	0.006	0.000	0.000	0.000	0.000
125	A	403	LEU	0	-0.002	0.018	23.133	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	404	ASP	-1	-0.792	-0.897	22.661	0.055	0.055	0.000	0.000	0.000	0.000
127	A	405	PRO	0	-0.036	-0.015	19.336	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	406	VAL	0	0.016	0.005	21.448	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	407	LEU	0	-0.002	0.001	23.965	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	408	GLN	0	-0.073	-0.048	22.514	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.003	0.022	22.117	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	410	PRO	0	-0.062	-0.035	22.485	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	411	GLY	0	-0.004	-0.009	25.581	0.003	0.003	0.000	0.000	0.000	0.000
134	A	412	THR	0	-0.031	0.004	25.762	0.005	0.005	0.000	0.000	0.000	0.000
135	A	413	GLY	0	0.084	0.020	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	414	PRO	0	0.009	-0.011	31.114	0.004	0.004	0.000	0.000	0.000	0.000
137	A	415	ALA	0	0.031	0.030	30.148	0.002	0.002	0.000	0.000	0.000	0.000
138	A	416	GLN	0	0.001	0.013	26.063	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	417	THR	0	0.018	-0.012	28.883	0.003	0.003	0.000	0.000	0.000	0.000
140	A	418	GLU	-1	-0.911	-0.958	31.530	0.047	0.047	0.000	0.000	0.000	0.000
141	A	419	LEU	0	-0.010	-0.002	27.558	0.001	0.001	0.000	0.000	0.000	0.000
142	A	420	LEU	0	0.007	0.001	26.487	0.002	0.002	0.000	0.000	0.000	0.000
143	A	421	CYS	0	-0.048	-0.021	30.406	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	422	CYS	0	-0.055	-0.021	32.865	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	423	LEU	0	0.006	-0.009	27.508	0.000	0.000	0.000	0.000	0.000	0.000
146	A	424	VAL	0	0.000	-0.001	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	425	LYS	1	0.921	0.970	33.797	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	426	MET	0	-0.059	-0.004	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	427	GLU	-1	-0.921	-0.962	36.234	0.046	0.046	0.000	0.000	0.000	0.000
150	A	428	SER	0	0.019	0.004	33.721	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	429	LEU	0	-0.070	-0.027	31.838	0.003	0.003	0.000	0.000	0.000	0.000
152	A	430	GLU	-1	-0.893	-0.953	34.988	0.050	0.050	0.000	0.000	0.000	0.000
153	A	431	PRO	0	0.031	0.000	36.714	0.001	0.001	0.000	0.000	0.000	0.000
154	A	432	ASP	-1	-0.820	-0.905	36.443	0.042	0.042	0.000	0.000	0.000	0.000
155	A	433	ALA	0	-0.009	-0.011	32.418	0.001	0.001	0.000	0.000	0.000	0.000
156	A	434	GLN	0	-0.069	-0.037	33.242	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	435	VAL	0	0.042	0.027	35.412	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	436	LEU	0	-0.052	-0.025	30.798	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	437	MET	0	-0.011	-0.004	28.021	0.002	0.002	0.000	0.000	0.000	0.000
160	A	438	LEU	0	-0.004	0.000	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	439	GLY	0	-0.037	-0.026	33.308	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	440	GLN	0	-0.041	-0.031	24.996	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	441	ILE	0	0.026	-0.008	29.681	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	442	LEU	0	-0.071	-0.036	31.488	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	443	GLU	-1	-0.934	-0.949	29.241	0.016	0.016	0.000	0.000	0.000	0.000
166	A	444	LEU	0	-0.019	0.014	26.352	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	445	PRO	0	-0.026	-0.026	28.044	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	446	TRP	0	-0.061	-0.049	31.089	0.002	0.002	0.000	0.000	0.000	0.000
169	A	447	LYS	1	0.957	0.983	27.192	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	448	GLU	-1	-0.902	-0.965	34.340	0.023	0.023	0.000	0.000	0.000	0.000
171	A	449	GLU	-1	-0.874	-0.945	30.685	0.029	0.029	0.000	0.000	0.000	0.000
172	A	450	THR	0	0.015	0.003	31.525	0.004	0.004	0.000	0.000	0.000	0.000
173	A	451	PHE	0	-0.028	-0.007	33.163	0.001	0.001	0.000	0.000	0.000	0.000
174	A	452	LEU	0	0.001	0.007	35.066	0.000	0.000	0.000	0.000	0.000	0.000
175	A	453	VAL	0	0.008	0.001	31.316	0.001	0.001	0.000	0.000	0.000	0.000
176	A	454	LEU	0	0.018	0.011	34.527	0.001	0.001	0.000	0.000	0.000	0.000
177	A	455	GLN	0	-0.067	-0.044	36.360	0.001	0.001	0.000	0.000	0.000	0.000
178	A	456	SER	0	-0.026	-0.021	36.615	0.000	0.000	0.000	0.000	0.000	0.000
179	A	457	LEU	0	0.000	0.009	34.294	0.000	0.000	0.000	0.000	0.000	0.000
180	A	458	LEU	0	-0.016	-0.022	37.819	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	459	GLU	-1	-0.903	-0.950	40.992	0.026	0.026	0.000	0.000	0.000	0.000
182	A	460	ARG	1	0.792	0.885	36.957	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	461	GLN	0	-0.056	-0.013	42.485	0.000	0.000	0.000	0.000	0.000	0.000
184	A	462	VAL	0	-0.009	0.019	38.056	0.000	0.000	0.000	0.000	0.000	0.000
185	A	463	GLU	-1	-0.891	-0.958	41.498	0.026	0.026	0.000	0.000	0.000	0.000
186	A	464	MET	0	-0.043	-0.017	39.783	0.001	0.001	0.000	0.000	0.000	0.000
187	A	465	THR	0	0.047	0.038	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	466	PRO	0	0.087	0.027	42.753	0.000	0.000	0.000	0.000	0.000	0.000
189	A	467	GLU	-1	-0.881	-0.940	40.650	0.016	0.016	0.000	0.000	0.000	0.000
190	A	468	LYS	1	0.960	0.973	34.234	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	469	PHE	0	0.073	0.013	39.751	0.000	0.000	0.000	0.000	0.000	0.000
192	A	470	SER	0	-0.043	-0.023	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	471	VAL	0	0.026	0.021	36.301	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	472	LEU	0	-0.001	0.009	39.363	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	473	MET	0	-0.023	-0.009	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	474	GLU	-1	-0.857	-0.912	40.695	0.006	0.006	0.000	0.000	0.000	0.000
197	A	475	LYS	1	0.809	0.895	33.324	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	476	LEU	0	-0.030	-0.018	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	477	CYS	0	-0.070	-0.020	42.547	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	478	LYS	1	0.880	0.966	41.601	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	479	LYS	1	0.947	0.977	35.369	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	480	GLY	0	0.026	-0.003	39.741	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	481	LEU	0	0.022	0.000	41.581	0.002	0.002	0.000	0.000	0.000	0.000
204	A	482	ALA	0	0.001	0.001	37.740	0.001	0.001	0.000	0.000	0.000	0.000
205	A	483	ALA	0	-0.020	-0.005	39.039	0.002	0.002	0.000	0.000	0.000	0.000
206	A	484	THR	0	0.014	0.004	39.957	0.001	0.001	0.000	0.000	0.000	0.000
207	A	485	THR	0	0.000	-0.009	42.150	0.000	0.000	0.000	0.000	0.000	0.000
208	A	486	SER	0	0.057	0.042	40.112	0.000	0.000	0.000	0.000	0.000	0.000
209	A	487	MET	0	0.037	0.011	42.994	0.000	0.000	0.000	0.000	0.000	0.000
210	A	488	ALA	0	0.018	0.008	39.306	0.000	0.000	0.000	0.000	0.000	0.000
211	A	489	TYR	0	0.013	-0.003	41.007	0.001	0.001	0.000	0.000	0.000	0.000
212	A	490	ALA	0	0.001	0.005	42.240	0.000	0.000	0.000	0.000	0.000	0.000
213	A	491	LYS	1	0.981	0.963	43.530	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	492	LEU	0	0.011	0.028	39.155	0.001	0.001	0.000	0.000	0.000	0.000
215	A	493	MET	0	0.014	-0.001	42.886	0.000	0.000	0.000	0.000	0.000	0.000
216	A	494	LEU	0	-0.020	-0.011	45.692	0.000	0.000	0.000	0.000	0.000	0.000
217	A	495	THR	0	0.015	0.045	43.682	0.000	0.000	0.000	0.000	0.000	0.000
218	A	496	VAL	0	0.014	0.015	43.348	0.000	0.000	0.000	0.000	0.000	0.000
219	A	497	MET	0	-0.045	-0.016	46.186	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	498	THR	0	-0.076	-0.044	49.456	0.000	0.000	0.000	0.000	0.000	0.000
221	A	499	LYS	1	0.961	0.972	46.020	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	500	TYR	0	-0.029	-0.009	42.781	0.000	0.000	0.000	0.000	0.000	0.000
223	A	501	GLN	0	-0.010	-0.006	48.422	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	502	ALA	0	0.000	-0.005	51.734	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	503	ASN	0	-0.011	0.009	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	504	ILE	0	-0.079	-0.025	48.854	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	505	THR	0	0.029	0.016	50.169	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	506	GLU	-1	-0.711	-0.826	52.476	0.008	0.008	0.000	0.000	0.000	0.000
229	A	507	THR	0	-0.004	-0.015	50.767	0.000	0.000	0.000	0.000	0.000	0.000
230	A	508	GLN	0	0.044	0.021	46.786	0.000	0.000	0.000	0.000	0.000	0.000
231	A	509	ARG	1	0.852	0.896	50.178	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	510	LEU	0	-0.016	-0.011	52.984	0.000	0.000	0.000	0.000	0.000	0.000
233	A	511	GLY	0	0.036	0.020	49.705	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	512	LEU	0	0.021	-0.014	47.624	0.000	0.000	0.000	0.000	0.000	0.000
235	A	513	ALA	0	-0.068	-0.042	50.367	0.000	0.000	0.000	0.000	0.000	0.000
236	A	514	MET	0	-0.013	-0.003	51.287	0.000	0.000	0.000	0.000	0.000	0.000
237	A	515	ALA	0	-0.007	0.008	47.544	0.000	0.000	0.000	0.000	0.000	0.000
238	A	516	LEU	0	-0.058	-0.044	49.496	0.000	0.000	0.000	0.000	0.000	0.000
239	A	517	GLU	-1	-1.020	-0.992	51.941	0.004	0.004	0.000	0.000	0.000	0.000
240	A	518	PRO	0	0.026	0.017	51.086	0.000	0.000	0.000	0.000	0.000	0.000
241	A	519	ASN	0	-0.030	-0.030	53.669	0.001	0.001	0.000	0.000	0.000	0.000
242	A	520	THR	0	-0.028	-0.014	49.239	0.001	0.001	0.000	0.000	0.000	0.000
243	A	521	THR	0	0.045	0.031	48.562	0.000	0.000	0.000	0.000	0.000	0.000
244	A	522	PHE	0	0.038	0.018	46.862	0.000	0.000	0.000	0.000	0.000	0.000
245	A	523	LEU	0	-0.013	-0.022	47.852	0.000	0.000	0.000	0.000	0.000	0.000
246	A	524	ARG	1	1.020	1.026	51.676	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	525	LYS	1	0.967	0.978	54.101	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	526	SER	0	0.039	0.014	52.940	0.000	0.000	0.000	0.000	0.000	0.000
249	A	527	LEU	0	0.042	0.035	48.948	0.000	0.000	0.000	0.000	0.000	0.000
250	A	528	LYS	1	0.925	0.969	53.078	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	529	ALA	0	-0.026	-0.005	56.462	0.000	0.000	0.000	0.000	0.000	0.000
252	A	530	ALA	0	0.039	0.012	52.986	0.000	0.000	0.000	0.000	0.000	0.000
253	A	531	LEU	0	0.013	-0.005	53.520	0.000	0.000	0.000	0.000	0.000	0.000
254	A	532	LYS	1	0.905	0.942	55.481	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	533	HIS	0	-0.055	-0.021	56.318	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	534	LEU	0	0.022	0.015	52.278	0.000	0.000	0.000	0.000	0.000	0.000
257	A	535	GLY	0	-0.081	-0.023	56.877	0.000	0.000	0.000	0.000	0.000	0.000
258	A	536	NME	0	-0.015	-0.001	59.854	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:274:ACE )