FMO DATABASE

FMODB ID: YYJ22

Calculation Name: 2ILR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ILR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HB96

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3102369.622104
FMO2-HF: Nuclear repulsion	3002484.239809
FMO2-HF: Total energy	-99885.382295
FMO2-MP2: Total energy	-100169.735002

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:275:ALA)

Summations of interaction energy for fragment #1(A:275:ALA)

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.
-1.183	1.089	0.022	-0.973	-1.321	0.001

Interaction energy analysis for fragmet #1(A:275:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.023

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	277	SER	0	-0.101	-0.033	2.849	-1.601	0.519	0.023	-0.957	-1.186	0.001
4	A	278	LEU	0	0.000	0.010	4.633	-0.104	0.048	-0.001	-0.016	-0.135	0.000
5	A	279	GLU	-1	-0.907	-0.947	6.557	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	280	LEU	0	-0.007	-0.002	9.239	0.058	0.058	0.000	0.000	0.000	0.000
7	A	281	PRO	0	0.049	0.034	11.534	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	282	LYS	1	1.007	0.993	15.151	0.037	0.037	0.000	0.000	0.000	0.000
9	A	283	ALA	0	0.068	0.034	16.631	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	284	ILE	0	-0.013	-0.007	14.132	0.002	0.002	0.000	0.000	0.000	0.000
11	A	285	GLN	0	-0.060	-0.048	11.963	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	286	ASP	-1	-0.900	-0.946	14.398	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	287	GLN	0	-0.062	-0.031	17.917	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	288	LEU	0	0.026	0.025	12.124	0.015	0.015	0.000	0.000	0.000	0.000
15	A	289	PRO	0	0.026	0.010	16.666	0.014	0.014	0.000	0.000	0.000	0.000
16	A	290	ARG	1	0.932	0.964	18.701	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.026	0.015	17.562	0.001	0.001	0.000	0.000	0.000	0.000
18	A	292	GLN	0	-0.009	-0.013	14.002	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	293	GLN	0	-0.055	-0.018	19.331	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	294	LEU	0	0.009	-0.008	22.905	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	295	LEU	0	0.021	0.029	18.906	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	296	LYS	1	0.882	0.931	23.028	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	297	THR	0	-0.067	-0.049	24.343	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	298	LEU	0	-0.007	0.004	24.823	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	299	GLU	-1	-0.858	-0.904	23.762	0.141	0.141	0.000	0.000	0.000	0.000
26	A	300	GLU	-1	-0.948	-0.931	27.586	0.063	0.063	0.000	0.000	0.000	0.000
27	A	308	ALA	0	-0.035	-0.034	33.435	0.001	0.001	0.000	0.000	0.000	0.000
28	A	309	PRO	0	0.003	0.013	28.122	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	310	PRO	0	0.011	0.030	26.380	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	311	VAL	0	0.051	0.007	26.749	0.007	0.007	0.000	0.000	0.000	0.000
31	A	312	GLU	-1	-0.872	-0.953	22.756	0.079	0.079	0.000	0.000	0.000	0.000
32	A	313	LEU	0	-0.011	-0.001	22.096	0.014	0.014	0.000	0.000	0.000	0.000
33	A	314	GLN	0	-0.030	-0.033	23.234	0.012	0.012	0.000	0.000	0.000	0.000
34	A	315	LEU	0	0.012	0.000	20.533	0.000	0.000	0.000	0.000	0.000	0.000
35	A	316	LEU	0	-0.018	0.004	18.690	0.014	0.014	0.000	0.000	0.000	0.000
36	A	317	HIS	0	-0.061	-0.035	19.703	0.023	0.023	0.000	0.000	0.000	0.000
37	A	318	GLU	-1	-0.963	-0.974	18.710	0.083	0.083	0.000	0.000	0.000	0.000
38	A	319	CYS	0	-0.100	-0.036	15.786	0.015	0.015	0.000	0.000	0.000	0.000
39	A	320	SER	0	0.033	0.020	14.626	0.005	0.005	0.000	0.000	0.000	0.000
40	A	321	PRO	0	0.068	0.002	15.786	0.035	0.035	0.000	0.000	0.000	0.000
41	A	322	SER	0	0.020	0.007	11.642	0.013	0.013	0.000	0.000	0.000	0.000
42	A	323	GLN	0	-0.007	-0.012	11.223	0.144	0.144	0.000	0.000	0.000	0.000
43	A	324	MET	0	0.004	0.017	12.195	0.044	0.044	0.000	0.000	0.000	0.000
44	A	325	ASP	-1	-0.938	-0.969	10.804	0.962	0.962	0.000	0.000	0.000	0.000
45	A	326	LEU	0	0.011	0.017	5.981	0.050	0.050	0.000	0.000	0.000	0.000
46	A	327	LEU	0	0.011	-0.004	9.495	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	328	CYS	0	-0.053	-0.043	12.261	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	329	ALA	0	0.030	0.024	9.396	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	330	GLN	0	-0.032	-0.029	7.374	0.070	0.070	0.000	0.000	0.000	0.000
50	A	331	LEU	0	-0.053	-0.017	11.198	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	332	GLN	0	-0.015	0.000	13.026	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	333	LEU	0	0.021	0.013	15.027	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	334	PRO	0	-0.060	-0.033	15.027	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	335	GLN	0	-0.051	-0.037	16.727	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	336	LEU	0	-0.006	0.037	19.282	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	337	SER	0	0.024	-0.006	22.186	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	338	ASP	-1	-0.829	-0.931	25.732	0.130	0.130	0.000	0.000	0.000	0.000
58	A	339	LEU	0	-0.056	-0.029	28.045	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	340	GLY	0	0.054	0.024	25.930	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	341	LEU	0	0.017	0.010	23.528	0.002	0.002	0.000	0.000	0.000	0.000
61	A	342	LEU	0	0.000	-0.003	25.842	0.000	0.000	0.000	0.000	0.000	0.000
62	A	343	ARG	1	0.863	0.923	28.683	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	344	LEU	0	0.055	0.037	21.672	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	345	CYS	0	-0.017	-0.009	26.324	0.004	0.004	0.000	0.000	0.000	0.000
65	A	346	THR	0	-0.020	-0.009	27.669	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	347	TRP	0	0.023	-0.008	25.988	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	348	LEU	0	0.000	-0.006	22.956	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	349	LEU	0	-0.057	-0.023	27.031	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	350	ALA	0	-0.038	-0.018	30.385	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	351	LEU	0	-0.046	-0.006	24.448	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	352	SER	0	-0.006	0.017	29.273	0.000	0.000	0.000	0.000	0.000	0.000
72	A	353	PRO	0	0.035	0.012	28.328	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	354	ASP	-1	-0.865	-0.934	28.558	0.102	0.102	0.000	0.000	0.000	0.000
74	A	355	LEU	0	-0.045	-0.018	22.637	0.004	0.004	0.000	0.000	0.000	0.000
75	A	356	SER	0	0.059	0.017	22.541	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	357	LEU	0	0.092	0.041	24.365	0.012	0.012	0.000	0.000	0.000	0.000
77	A	358	SER	0	0.002	-0.004	20.467	0.005	0.005	0.000	0.000	0.000	0.000
78	A	359	ASN	0	0.061	0.023	18.737	0.057	0.057	0.000	0.000	0.000	0.000
79	A	360	ALA	0	0.029	0.022	20.421	0.022	0.022	0.000	0.000	0.000	0.000
80	A	361	THR	0	-0.050	-0.025	20.522	0.003	0.003	0.000	0.000	0.000	0.000
81	A	362	VAL	0	-0.017	-0.009	15.342	0.002	0.002	0.000	0.000	0.000	0.000
82	A	363	LEU	0	0.051	0.013	18.038	0.027	0.027	0.000	0.000	0.000	0.000
83	A	364	THR	0	-0.007	0.004	19.760	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	365	ARG	1	0.871	0.927	18.103	-0.304	-0.304	0.000	0.000	0.000	0.000
85	A	366	SER	0	0.035	0.022	15.985	0.015	0.015	0.000	0.000	0.000	0.000
86	A	367	LEU	0	-0.027	-0.016	17.522	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	368	PHE	0	-0.005	-0.028	20.808	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	369	LEU	0	0.001	0.015	18.119	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	370	GLY	0	0.029	0.012	19.438	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	371	ARG	1	0.901	0.948	20.238	-0.213	-0.213	0.000	0.000	0.000	0.000
91	A	372	ILE	0	0.002	0.000	23.460	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	373	LEU	0	-0.011	-0.021	20.133	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	374	SER	0	-0.012	0.001	22.377	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	375	LEU	0	-0.098	-0.019	24.862	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	376	THR	0	0.039	0.019	28.489	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	377	SER	0	-0.052	-0.027	31.170	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	378	SER	0	0.037	0.009	32.404	0.006	0.006	0.000	0.000	0.000	0.000
98	A	379	ALA	0	0.020	0.021	30.954	0.001	0.001	0.000	0.000	0.000	0.000
99	A	380	SER	0	0.027	0.008	30.968	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	381	ARG	1	1.011	0.993	33.330	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	382	LEU	0	-0.029	-0.010	31.300	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	383	LEU	0	0.055	0.053	26.715	0.004	0.004	0.000	0.000	0.000	0.000
103	A	384	THR	0	0.030	0.004	30.113	0.006	0.006	0.000	0.000	0.000	0.000
104	A	385	THR	0	-0.040	-0.030	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	386	ALA	0	0.018	0.002	28.313	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	387	LEU	0	0.016	0.007	27.358	0.002	0.002	0.000	0.000	0.000	0.000
107	A	388	THR	0	-0.031	-0.030	29.620	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	389	SER	0	-0.022	-0.003	32.190	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	390	PHE	0	0.026	0.004	24.872	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	391	ALA	0	0.020	0.000	30.073	0.001	0.001	0.000	0.000	0.000	0.000
111	A	392	ALA	0	-0.014	0.005	31.147	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	393	LYS	1	0.901	0.974	31.233	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	394	TYR	0	0.020	0.018	27.830	0.000	0.000	0.000	0.000	0.000	0.000
114	A	395	THR	0	0.014	-0.009	29.380	0.008	0.008	0.000	0.000	0.000	0.000
115	A	396	TYR	0	0.072	0.020	28.523	0.006	0.006	0.000	0.000	0.000	0.000
116	A	397	PRO	0	-0.004	0.018	25.700	0.006	0.006	0.000	0.000	0.000	0.000
117	A	398	VAL	0	0.026	0.027	25.743	0.015	0.015	0.000	0.000	0.000	0.000
118	A	399	CYS	0	-0.016	-0.004	26.666	0.007	0.007	0.000	0.000	0.000	0.000
119	A	400	SER	0	-0.003	-0.038	26.222	0.008	0.008	0.000	0.000	0.000	0.000
120	A	401	ALA	0	-0.040	-0.013	22.325	0.013	0.013	0.000	0.000	0.000	0.000
121	A	402	LEU	0	-0.006	-0.006	22.452	0.023	0.023	0.000	0.000	0.000	0.000
122	A	403	LEU	0	-0.003	0.017	24.575	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	404	ASP	-1	-0.790	-0.896	23.049	0.158	0.158	0.000	0.000	0.000	0.000
124	A	405	PRO	0	-0.033	-0.013	19.907	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	406	VAL	0	0.014	0.003	21.949	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	407	LEU	0	-0.003	0.000	24.777	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	408	GLN	0	-0.071	-0.046	22.250	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	409	ALA	0	-0.007	0.021	22.494	0.002	0.002	0.000	0.000	0.000	0.000
129	A	410	PRO	0	-0.058	-0.033	22.379	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	411	GLY	0	-0.005	-0.010	25.381	0.004	0.004	0.000	0.000	0.000	0.000
131	A	412	THR	0	-0.031	0.004	26.351	0.001	0.001	0.000	0.000	0.000	0.000
132	A	413	GLY	0	0.083	0.021	28.711	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	414	PRO	0	0.010	-0.011	32.120	0.005	0.005	0.000	0.000	0.000	0.000
134	A	415	ALA	0	0.029	0.027	31.587	0.000	0.000	0.000	0.000	0.000	0.000
135	A	416	GLN	0	-0.001	0.014	27.276	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	417	THR	0	0.026	-0.009	30.245	0.001	0.001	0.000	0.000	0.000	0.000
137	A	418	GLU	-1	-0.918	-0.961	32.690	0.081	0.081	0.000	0.000	0.000	0.000
138	A	419	LEU	0	-0.012	-0.003	29.532	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	420	LEU	0	0.008	0.002	27.835	0.000	0.000	0.000	0.000	0.000	0.000
140	A	421	CYS	0	-0.046	-0.020	31.904	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	422	CYS	0	-0.058	-0.023	34.840	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	423	LEU	0	0.006	-0.009	29.488	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	424	VAL	0	0.002	0.000	33.060	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	425	LYS	1	0.927	0.971	35.366	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	426	MET	0	-0.069	-0.007	34.655	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	427	GLU	-1	-0.920	-0.962	38.228	0.060	0.060	0.000	0.000	0.000	0.000
147	A	428	SER	0	0.021	0.004	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	429	LEU	0	-0.075	-0.028	33.567	0.004	0.004	0.000	0.000	0.000	0.000
149	A	430	GLU	-1	-0.889	-0.952	36.757	0.066	0.066	0.000	0.000	0.000	0.000
150	A	431	PRO	0	0.031	0.000	38.249	0.003	0.003	0.000	0.000	0.000	0.000
151	A	432	ASP	-1	-0.822	-0.906	37.628	0.064	0.064	0.000	0.000	0.000	0.000
152	A	433	ALA	0	-0.007	-0.010	33.931	0.004	0.004	0.000	0.000	0.000	0.000
153	A	434	GLN	0	-0.070	-0.038	34.417	0.004	0.004	0.000	0.000	0.000	0.000
154	A	435	VAL	0	0.044	0.028	36.323	0.002	0.002	0.000	0.000	0.000	0.000
155	A	436	LEU	0	-0.056	-0.026	31.821	0.002	0.002	0.000	0.000	0.000	0.000
156	A	437	MET	0	-0.007	-0.003	29.015	0.006	0.006	0.000	0.000	0.000	0.000
157	A	438	LEU	0	-0.009	-0.002	32.457	0.003	0.003	0.000	0.000	0.000	0.000
158	A	439	GLY	0	-0.037	-0.027	33.465	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	440	GLN	0	-0.040	-0.031	25.754	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	441	ILE	0	0.020	-0.010	29.655	0.002	0.002	0.000	0.000	0.000	0.000
161	A	442	LEU	0	-0.066	-0.037	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	443	GLU	-1	-0.937	-0.949	28.524	0.077	0.077	0.000	0.000	0.000	0.000
163	A	444	LEU	0	-0.021	0.012	26.255	0.002	0.002	0.000	0.000	0.000	0.000
164	A	445	PRO	0	-0.008	-0.016	27.206	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	446	TRP	0	-0.055	-0.045	30.245	0.000	0.000	0.000	0.000	0.000	0.000
166	A	447	LYS	1	0.951	0.979	26.750	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	448	GLU	-1	-0.908	-0.972	33.913	0.067	0.067	0.000	0.000	0.000	0.000
168	A	449	GLU	-1	-0.878	-0.945	31.025	0.090	0.090	0.000	0.000	0.000	0.000
169	A	450	THR	0	0.022	0.008	31.354	0.003	0.003	0.000	0.000	0.000	0.000
170	A	451	PHE	0	-0.047	-0.011	33.358	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	452	LEU	0	0.001	0.008	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	453	VAL	0	0.009	0.002	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	454	LEU	0	0.023	0.014	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	455	GLN	0	-0.074	-0.048	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	456	SER	0	-0.023	-0.021	37.736	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	457	LEU	0	-0.002	0.009	35.232	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	458	LEU	0	-0.012	-0.021	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.907	-0.952	41.769	0.049	0.049	0.000	0.000	0.000	0.000
179	A	460	ARG	1	0.797	0.886	38.744	-0.075	-0.075	0.000	0.000	0.000	0.000
180	A	461	GLN	0	-0.058	-0.014	43.736	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	462	VAL	0	-0.005	0.021	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	463	GLU	-1	-0.894	-0.960	42.392	0.046	0.046	0.000	0.000	0.000	0.000
183	A	464	MET	0	-0.041	-0.016	39.962	0.004	0.004	0.000	0.000	0.000	0.000
184	A	465	THR	0	0.048	0.039	40.302	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	466	PRO	0	0.086	0.026	42.664	0.001	0.001	0.000	0.000	0.000	0.000
186	A	467	GLU	-1	-0.882	-0.941	40.007	0.043	0.043	0.000	0.000	0.000	0.000
187	A	468	LYS	1	0.964	0.975	33.906	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	469	PHE	0	0.070	0.012	39.463	0.002	0.002	0.000	0.000	0.000	0.000
189	A	470	SER	0	-0.045	-0.024	41.974	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	471	VAL	0	0.032	0.025	35.654	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	472	LEU	0	0.002	0.012	39.141	0.001	0.001	0.000	0.000	0.000	0.000
192	A	473	MET	0	-0.026	-0.011	40.026	0.000	0.000	0.000	0.000	0.000	0.000
193	A	474	GLU	-1	-0.849	-0.908	39.526	0.045	0.045	0.000	0.000	0.000	0.000
194	A	475	LYS	1	0.837	0.907	32.546	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	476	LEU	0	-0.015	-0.008	39.250	0.000	0.000	0.000	0.000	0.000	0.000
196	A	477	CYS	0	-0.041	-0.003	41.956	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	478	LYS	1	0.838	0.948	40.388	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	479	LYS	1	0.911	0.909	39.972	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	480	GLY	0	-0.016	0.004	37.113	0.001	0.001	0.000	0.000	0.000	0.000
200	A	481	LEU	0	-0.019	0.006	34.391	0.003	0.003	0.000	0.000	0.000	0.000
201	A	482	ALA	0	0.072	0.034	35.856	0.002	0.002	0.000	0.000	0.000	0.000
202	A	483	ALA	0	0.050	0.038	37.406	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	484	THR	0	-0.009	-0.030	39.289	0.000	0.000	0.000	0.000	0.000	0.000
204	A	485	THR	0	-0.017	-0.017	41.559	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	486	SER	0	0.035	0.036	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	487	MET	0	0.035	0.010	42.869	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	488	ALA	0	0.032	0.017	39.652	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	489	TYR	0	0.003	-0.014	40.673	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	490	ALA	0	-0.001	0.006	42.194	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	491	LYS	1	0.985	0.966	44.066	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	492	LEU	0	0.013	0.030	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	493	MET	0	0.006	-0.006	43.161	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	494	LEU	0	-0.017	-0.009	45.706	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	495	THR	0	0.014	0.044	44.379	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	496	VAL	0	0.016	0.016	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	497	MET	0	-0.049	-0.019	46.417	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	498	THR	0	-0.073	-0.042	49.804	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	499	LYS	1	0.961	0.972	46.864	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	500	TYR	0	-0.030	-0.008	43.479	0.000	0.000	0.000	0.000	0.000	0.000
220	A	501	GLN	0	-0.011	-0.007	48.760	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	502	ALA	0	0.002	-0.005	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	503	ASN	0	-0.010	0.011	46.531	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	504	ILE	0	-0.079	-0.025	48.656	0.000	0.000	0.000	0.000	0.000	0.000
224	A	505	THR	0	0.032	0.018	49.648	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	506	GLU	-1	-0.711	-0.825	51.959	0.027	0.027	0.000	0.000	0.000	0.000
226	A	507	THR	0	-0.006	-0.016	49.681	0.000	0.000	0.000	0.000	0.000	0.000
227	A	508	GLN	0	0.049	0.024	46.072	0.000	0.000	0.000	0.000	0.000	0.000
228	A	509	ARG	1	0.854	0.896	49.453	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	510	LEU	0	-0.015	-0.010	52.392	0.000	0.000	0.000	0.000	0.000	0.000
230	A	511	GLY	0	0.036	0.020	48.771	0.000	0.000	0.000	0.000	0.000	0.000
231	A	512	LEU	0	0.012	-0.017	47.246	0.001	0.001	0.000	0.000	0.000	0.000
232	A	513	ALA	0	-0.061	-0.039	49.716	0.000	0.000	0.000	0.000	0.000	0.000
233	A	514	MET	0	-0.005	0.001	50.205	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	515	ALA	0	-0.056	-0.018	46.773	0.000	0.000	0.000	0.000	0.000	0.000
235	A	516	LEU	0	-0.039	-0.036	48.671	0.001	0.001	0.000	0.000	0.000	0.000
236	A	517	GLU	-1	-1.016	-0.989	51.295	0.027	0.027	0.000	0.000	0.000	0.000
237	A	518	PRO	0	0.027	0.018	50.161	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	519	ASN	0	-0.027	-0.027	53.023	0.001	0.001	0.000	0.000	0.000	0.000
239	A	520	THR	0	-0.024	-0.012	48.496	0.000	0.000	0.000	0.000	0.000	0.000
240	A	521	THR	0	0.040	0.028	48.250	0.001	0.001	0.000	0.000	0.000	0.000
241	A	522	PHE	0	0.040	0.020	46.656	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	523	LEU	0	-0.011	-0.020	48.246	0.000	0.000	0.000	0.000	0.000	0.000
243	A	524	ARG	1	1.019	1.024	51.806	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	525	LYS	1	0.969	0.979	53.982	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	526	SER	0	0.042	0.016	53.227	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	527	LEU	0	0.044	0.035	49.009	0.000	0.000	0.000	0.000	0.000	0.000
247	A	528	LYS	1	0.915	0.966	53.075	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	529	ALA	0	-0.021	-0.004	56.304	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	530	ALA	0	0.042	0.014	53.146	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	531	LEU	0	0.008	-0.007	53.103	0.000	0.000	0.000	0.000	0.000	0.000
251	A	532	LYS	1	0.901	0.941	55.297	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	533	HIS	0	-0.063	-0.026	56.570	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	534	LEU	0	0.002	0.016	52.157	0.000	0.000	0.000	0.000	0.000	0.000
254	A	535	GLY	0	-0.054	-0.012	56.764	-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:275:ALA)