FMO DATABASE

FMODB ID: 148QZ

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	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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3115441.018141
FMO2-HF: Nuclear repulsion	3015553.797064
FMO2-HF: Total energy	-99887.221077
FMO2-MP2: Total energy	-100171.354039

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.
-0.614	1.912	0.021	-1.143	-1.403	0.002

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 : 0.003 / q_NPA : -0.011

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	-0.094	-0.050	2.891	-1.210	1.128	0.022	-1.120	-1.239	0.002
4	A	278	LEU	0	-0.007	0.007	4.594	-0.047	0.141	-0.001	-0.023	-0.164	0.000
5	A	279	GLU	-1	-0.870	-0.919	7.281	0.059	0.059	0.000	0.000	0.000	0.000
6	A	280	LEU	0	-0.013	0.001	9.708	0.051	0.051	0.000	0.000	0.000	0.000
7	A	281	PRO	0	0.021	0.012	11.897	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	282	LYS	1	0.997	0.995	15.568	0.065	0.065	0.000	0.000	0.000	0.000
9	A	283	ALA	0	0.090	0.056	17.043	0.002	0.002	0.000	0.000	0.000	0.000
10	A	284	ILE	0	-0.012	-0.016	14.410	0.009	0.009	0.000	0.000	0.000	0.000
11	A	285	GLN	0	-0.114	-0.068	12.371	0.004	0.004	0.000	0.000	0.000	0.000
12	A	286	ASP	-1	-0.914	-0.959	14.999	0.027	0.027	0.000	0.000	0.000	0.000
13	A	287	GLN	0	-0.064	-0.038	18.491	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	288	LEU	0	0.032	0.031	12.706	0.013	0.013	0.000	0.000	0.000	0.000
15	A	289	PRO	0	0.024	0.004	16.936	0.013	0.013	0.000	0.000	0.000	0.000
16	A	290	ARG	1	0.902	0.943	19.053	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.006	0.009	17.758	0.000	0.000	0.000	0.000	0.000	0.000
18	A	292	GLN	0	-0.008	-0.011	14.538	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	293	GLN	0	-0.032	-0.011	19.766	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	294	LEU	0	-0.006	-0.009	23.291	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	295	LEU	0	0.031	0.027	19.344	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	296	LYS	1	0.871	0.933	23.401	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	297	THR	0	-0.040	-0.037	24.926	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	298	LEU	0	-0.035	-0.006	25.212	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	299	GLU	-1	-0.757	-0.829	24.231	0.156	0.156	0.000	0.000	0.000	0.000
26	A	300	GLU	-1	-0.962	-0.961	27.640	0.075	0.075	0.000	0.000	0.000	0.000
27	A	308	ALA	0	-0.017	-0.024	33.764	0.001	0.001	0.000	0.000	0.000	0.000
28	A	309	PRO	0	0.021	0.010	28.215	0.001	0.001	0.000	0.000	0.000	0.000
29	A	310	PRO	0	-0.011	0.023	26.294	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	311	VAL	0	0.033	0.001	27.331	0.007	0.007	0.000	0.000	0.000	0.000
31	A	312	GLU	-1	-0.811	-0.915	22.811	0.089	0.089	0.000	0.000	0.000	0.000
32	A	313	LEU	0	-0.016	-0.007	22.273	0.015	0.015	0.000	0.000	0.000	0.000
33	A	314	GLN	0	-0.002	-0.017	23.738	0.015	0.015	0.000	0.000	0.000	0.000
34	A	315	LEU	0	-0.014	-0.008	20.771	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	316	LEU	0	-0.006	-0.003	18.940	0.015	0.015	0.000	0.000	0.000	0.000
36	A	317	HIS	0	-0.046	-0.033	20.132	0.021	0.021	0.000	0.000	0.000	0.000
37	A	318	GLU	-1	-0.931	-0.966	19.033	0.085	0.085	0.000	0.000	0.000	0.000
38	A	319	CYS	0	-0.088	-0.024	16.102	0.011	0.011	0.000	0.000	0.000	0.000
39	A	320	SER	0	0.025	0.004	15.134	0.002	0.002	0.000	0.000	0.000	0.000
40	A	321	PRO	0	0.039	-0.006	15.694	0.047	0.047	0.000	0.000	0.000	0.000
41	A	322	SER	0	0.029	0.006	11.563	0.015	0.015	0.000	0.000	0.000	0.000
42	A	323	GLN	0	0.016	0.026	11.136	0.151	0.151	0.000	0.000	0.000	0.000
43	A	324	MET	0	-0.017	0.007	12.443	0.049	0.049	0.000	0.000	0.000	0.000
44	A	325	ASP	-1	-0.911	-0.953	10.977	0.874	0.874	0.000	0.000	0.000	0.000
45	A	326	LEU	0	0.028	0.024	6.340	0.054	0.054	0.000	0.000	0.000	0.000
46	A	327	LEU	0	0.018	0.010	9.834	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	328	CYS	0	-0.059	-0.045	12.653	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	329	ALA	0	0.022	0.015	9.976	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	330	GLN	0	-0.023	-0.022	8.391	0.044	0.044	0.000	0.000	0.000	0.000
50	A	331	LEU	0	-0.052	-0.028	11.651	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	332	GLN	0	-0.033	-0.010	13.427	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	333	LEU	0	0.024	0.015	15.328	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	334	PRO	0	-0.031	-0.024	15.556	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	335	GLN	0	-0.025	-0.015	16.691	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	336	LEU	0	-0.027	0.024	19.698	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	337	SER	0	0.027	-0.029	22.436	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	338	ASP	-1	-0.775	-0.892	26.060	0.152	0.152	0.000	0.000	0.000	0.000
58	A	339	LEU	0	-0.045	-0.017	28.102	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	340	GLY	0	0.048	0.029	26.215	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	341	LEU	0	-0.016	0.004	23.836	0.002	0.002	0.000	0.000	0.000	0.000
61	A	342	LEU	0	0.017	0.010	26.030	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	343	ARG	1	0.824	0.911	28.969	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	344	LEU	0	0.054	0.036	21.897	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	345	CYS	0	-0.045	-0.029	26.540	0.003	0.003	0.000	0.000	0.000	0.000
65	A	346	THR	0	-0.021	-0.022	27.878	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	347	TRP	0	0.017	-0.003	25.862	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	348	LEU	0	0.020	-0.002	23.090	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	349	LEU	0	-0.057	-0.015	27.174	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	350	ALA	0	-0.027	-0.010	30.655	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	351	LEU	0	-0.035	-0.002	25.063	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	352	SER	0	0.011	0.018	29.605	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	353	PRO	0	0.017	0.012	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	354	ASP	-1	-0.816	-0.913	28.770	0.103	0.103	0.000	0.000	0.000	0.000
74	A	355	LEU	0	-0.039	-0.009	22.939	0.003	0.003	0.000	0.000	0.000	0.000
75	A	356	SER	0	0.054	0.028	22.517	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	357	LEU	0	0.078	0.036	24.339	0.014	0.014	0.000	0.000	0.000	0.000
77	A	358	SER	0	0.021	0.020	20.189	0.005	0.005	0.000	0.000	0.000	0.000
78	A	359	ASN	0	0.022	-0.001	19.614	0.037	0.037	0.000	0.000	0.000	0.000
79	A	360	ALA	0	0.061	0.033	20.692	0.023	0.023	0.000	0.000	0.000	0.000
80	A	361	THR	0	-0.049	-0.034	20.445	0.004	0.004	0.000	0.000	0.000	0.000
81	A	362	VAL	0	-0.030	-0.013	15.740	0.004	0.004	0.000	0.000	0.000	0.000
82	A	363	LEU	0	0.039	0.009	18.358	0.026	0.026	0.000	0.000	0.000	0.000
83	A	364	THR	0	-0.036	-0.021	20.273	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	365	ARG	1	0.858	0.919	17.420	-0.283	-0.283	0.000	0.000	0.000	0.000
85	A	366	SER	0	0.052	0.013	15.180	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	367	LEU	0	-0.036	-0.001	17.878	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	368	PHE	0	0.035	-0.006	21.381	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	369	LEU	0	-0.002	0.019	17.881	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	370	GLY	0	0.042	0.019	19.532	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	371	ARG	1	0.817	0.908	20.186	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	372	ILE	0	0.009	-0.004	23.788	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	373	LEU	0	-0.003	-0.014	19.812	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	374	SER	0	-0.029	-0.010	22.533	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	375	LEU	0	-0.077	-0.023	24.823	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	376	THR	0	0.026	0.017	28.474	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	377	SER	0	-0.054	-0.039	30.840	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	378	SER	0	-0.013	-0.038	32.178	0.006	0.006	0.000	0.000	0.000	0.000
98	A	379	ALA	0	0.013	0.017	30.965	0.000	0.000	0.000	0.000	0.000	0.000
99	A	380	SER	0	0.014	-0.004	30.770	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	381	ARG	1	1.021	1.005	33.199	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	382	LEU	0	-0.037	0.004	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	383	LEU	0	0.070	0.041	26.945	0.003	0.003	0.000	0.000	0.000	0.000
103	A	384	THR	0	0.002	-0.012	30.101	0.005	0.005	0.000	0.000	0.000	0.000
104	A	385	THR	0	-0.037	-0.019	32.849	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	386	ALA	0	0.009	0.020	28.520	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	387	LEU	0	0.012	0.012	27.021	0.003	0.003	0.000	0.000	0.000	0.000
107	A	388	THR	0	-0.029	-0.045	29.674	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	389	SER	0	-0.032	-0.031	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	390	PHE	0	0.019	0.000	24.827	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	391	ALA	0	0.026	0.003	30.144	0.000	0.000	0.000	0.000	0.000	0.000
111	A	392	ALA	0	-0.014	0.007	31.194	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	393	LYS	1	0.811	0.935	30.475	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	394	TYR	0	0.020	-0.008	27.906	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	395	THR	0	0.015	0.003	29.020	0.007	0.007	0.000	0.000	0.000	0.000
115	A	396	TYR	0	0.084	0.033	28.243	0.005	0.005	0.000	0.000	0.000	0.000
116	A	397	PRO	0	0.014	0.012	25.408	0.005	0.005	0.000	0.000	0.000	0.000
117	A	398	VAL	0	0.014	0.016	25.307	0.013	0.013	0.000	0.000	0.000	0.000
118	A	399	CYS	0	-0.042	-0.019	26.244	0.005	0.005	0.000	0.000	0.000	0.000
119	A	400	SER	0	-0.009	-0.022	25.594	0.008	0.008	0.000	0.000	0.000	0.000
120	A	401	ALA	0	-0.027	-0.011	22.001	0.011	0.011	0.000	0.000	0.000	0.000
121	A	402	LEU	0	0.004	0.001	21.819	0.022	0.022	0.000	0.000	0.000	0.000
122	A	403	LEU	0	0.001	0.008	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	404	ASP	-1	-0.781	-0.884	22.083	0.143	0.143	0.000	0.000	0.000	0.000
124	A	405	PRO	0	-0.012	-0.002	19.264	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	406	VAL	0	0.014	0.010	21.263	0.000	0.000	0.000	0.000	0.000	0.000
126	A	407	LEU	0	-0.013	-0.004	24.360	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	408	GLN	0	-0.089	-0.063	22.422	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	409	ALA	0	-0.002	0.027	22.087	0.000	0.000	0.000	0.000	0.000	0.000
129	A	410	PRO	0	-0.029	-0.021	22.254	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	411	GLY	0	-0.011	-0.018	25.143	0.007	0.007	0.000	0.000	0.000	0.000
131	A	412	THR	0	-0.049	-0.020	26.239	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	413	GLY	0	0.060	0.025	28.375	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	414	PRO	0	-0.013	-0.006	31.915	0.005	0.005	0.000	0.000	0.000	0.000
134	A	415	ALA	0	0.057	0.043	31.391	0.001	0.001	0.000	0.000	0.000	0.000
135	A	416	GLN	0	-0.001	0.007	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	417	THR	0	-0.031	-0.031	29.802	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	418	GLU	-1	-0.853	-0.916	32.396	0.086	0.086	0.000	0.000	0.000	0.000
138	A	419	LEU	0	0.005	0.005	29.166	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	420	LEU	0	0.021	0.016	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	421	CYS	0	-0.048	-0.026	31.381	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	422	CYS	0	-0.040	-0.014	34.432	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	423	LEU	0	0.024	0.002	29.021	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	424	VAL	0	-0.017	-0.010	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	425	LYS	1	0.866	0.942	34.708	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	426	MET	0	-0.037	0.010	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	427	GLU	-1	-0.925	-0.960	37.592	0.059	0.059	0.000	0.000	0.000	0.000
147	A	428	SER	0	0.022	-0.011	35.397	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	429	LEU	0	-0.070	-0.020	32.935	0.003	0.003	0.000	0.000	0.000	0.000
149	A	430	GLU	-1	-0.859	-0.934	36.251	0.063	0.063	0.000	0.000	0.000	0.000
150	A	431	PRO	0	0.021	-0.001	37.651	0.003	0.003	0.000	0.000	0.000	0.000
151	A	432	ASP	-1	-0.845	-0.918	36.936	0.058	0.058	0.000	0.000	0.000	0.000
152	A	433	ALA	0	0.009	0.002	33.456	0.003	0.003	0.000	0.000	0.000	0.000
153	A	434	GLN	0	-0.052	-0.041	33.761	0.003	0.003	0.000	0.000	0.000	0.000
154	A	435	VAL	0	0.032	0.014	35.654	0.002	0.002	0.000	0.000	0.000	0.000
155	A	436	LEU	0	-0.031	-0.005	31.236	0.001	0.001	0.000	0.000	0.000	0.000
156	A	437	MET	0	-0.028	-0.004	28.366	0.006	0.006	0.000	0.000	0.000	0.000
157	A	438	LEU	0	-0.008	-0.010	31.848	0.003	0.003	0.000	0.000	0.000	0.000
158	A	439	GLY	0	0.002	-0.006	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	440	GLN	0	-0.025	-0.022	25.316	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	441	ILE	0	0.012	-0.008	29.409	0.001	0.001	0.000	0.000	0.000	0.000
161	A	442	LEU	0	-0.027	-0.016	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	443	GLU	-1	-0.761	-0.854	28.247	0.064	0.064	0.000	0.000	0.000	0.000
163	A	444	LEU	0	-0.048	-0.003	26.112	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	445	PRO	0	0.018	0.007	26.247	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	446	TRP	0	-0.064	-0.044	29.448	0.001	0.001	0.000	0.000	0.000	0.000
166	A	447	LYS	1	0.858	0.928	27.303	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	448	GLU	-1	-0.814	-0.927	33.670	0.062	0.062	0.000	0.000	0.000	0.000
168	A	449	GLU	-1	-0.778	-0.896	30.061	0.095	0.095	0.000	0.000	0.000	0.000
169	A	450	THR	0	0.001	-0.005	30.634	0.003	0.003	0.000	0.000	0.000	0.000
170	A	451	PHE	0	-0.034	-0.011	32.592	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	452	LEU	0	0.033	0.018	35.398	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	453	VAL	0	0.009	0.004	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	454	LEU	0	0.033	0.021	34.681	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	455	GLN	0	-0.048	-0.034	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	456	SER	0	-0.044	-0.035	37.082	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	457	LEU	0	0.015	0.021	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	458	LEU	0	0.023	0.003	38.181	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.791	-0.893	41.069	0.049	0.049	0.000	0.000	0.000	0.000
179	A	460	ARG	1	0.803	0.892	37.848	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	461	GLN	0	-0.074	-0.039	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	462	VAL	0	0.006	0.028	38.404	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	463	GLU	-1	-0.877	-0.926	41.878	0.041	0.041	0.000	0.000	0.000	0.000
183	A	464	MET	0	-0.048	-0.026	39.154	0.004	0.004	0.000	0.000	0.000	0.000
184	A	465	THR	0	0.011	0.001	39.452	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	466	PRO	0	0.041	0.018	41.727	0.001	0.001	0.000	0.000	0.000	0.000
186	A	467	GLU	-1	-0.806	-0.881	39.340	0.037	0.037	0.000	0.000	0.000	0.000
187	A	468	LYS	1	0.795	0.875	32.134	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	469	PHE	0	0.058	0.007	38.554	0.002	0.002	0.000	0.000	0.000	0.000
189	A	470	SER	0	-0.042	-0.037	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	471	VAL	0	0.018	0.013	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	472	LEU	0	-0.005	0.005	38.289	0.002	0.002	0.000	0.000	0.000	0.000
192	A	473	MET	0	-0.018	-0.009	39.355	0.000	0.000	0.000	0.000	0.000	0.000
193	A	474	GLU	-1	-0.829	-0.885	39.264	0.036	0.036	0.000	0.000	0.000	0.000
194	A	475	LYS	1	0.793	0.878	31.506	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	476	LEU	0	-0.016	0.002	38.413	0.000	0.000	0.000	0.000	0.000	0.000
196	A	477	CYS	0	-0.024	0.000	41.102	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	478	LYS	1	0.826	0.911	39.643	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	479	LYS	1	0.909	0.918	39.854	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	480	GLY	0	0.009	0.013	36.807	0.001	0.001	0.000	0.000	0.000	0.000
200	A	481	LEU	0	-0.032	-0.003	33.829	0.002	0.002	0.000	0.000	0.000	0.000
201	A	482	ALA	0	0.060	0.030	35.236	0.002	0.002	0.000	0.000	0.000	0.000
202	A	483	ALA	0	0.046	0.043	36.828	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	484	THR	0	0.017	-0.015	38.746	0.000	0.000	0.000	0.000	0.000	0.000
204	A	485	THR	0	-0.035	-0.018	41.589	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	486	SER	0	-0.026	-0.004	39.970	0.000	0.000	0.000	0.000	0.000	0.000
206	A	487	MET	0	0.008	0.000	42.086	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	488	ALA	0	0.020	0.014	38.963	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	489	TYR	0	-0.005	-0.008	40.427	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	490	ALA	0	0.003	0.001	41.776	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	491	LYS	1	0.837	0.895	43.364	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	492	LEU	0	-0.016	0.008	38.702	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	493	MET	0	-0.009	0.002	42.585	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	494	LEU	0	0.008	-0.001	45.420	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	495	THR	0	-0.005	0.015	43.654	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	496	VAL	0	0.016	0.010	42.676	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	497	MET	0	-0.060	-0.032	45.683	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	498	THR	0	-0.044	-0.029	48.981	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	499	LYS	1	0.873	0.953	45.695	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	500	TYR	0	-0.005	-0.020	42.819	0.000	0.000	0.000	0.000	0.000	0.000
220	A	501	GLN	0	-0.020	-0.018	47.996	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	502	ALA	0	-0.009	0.004	51.055	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	503	ASN	0	-0.013	-0.002	45.763	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	504	ILE	0	-0.058	-0.017	47.884	0.000	0.000	0.000	0.000	0.000	0.000
224	A	505	THR	0	0.029	0.004	48.817	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	506	GLU	-1	-0.736	-0.844	51.229	0.024	0.024	0.000	0.000	0.000	0.000
226	A	507	THR	0	0.001	-0.010	49.059	0.000	0.000	0.000	0.000	0.000	0.000
227	A	508	GLN	0	0.055	0.046	44.933	0.000	0.000	0.000	0.000	0.000	0.000
228	A	509	ARG	1	0.848	0.903	48.690	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	510	LEU	0	-0.012	-0.008	51.645	0.000	0.000	0.000	0.000	0.000	0.000
230	A	511	GLY	0	0.014	0.004	47.893	0.000	0.000	0.000	0.000	0.000	0.000
231	A	512	LEU	0	0.032	-0.011	46.588	0.001	0.001	0.000	0.000	0.000	0.000
232	A	513	ALA	0	-0.043	-0.023	49.102	0.000	0.000	0.000	0.000	0.000	0.000
233	A	514	MET	0	-0.001	0.003	49.520	0.000	0.000	0.000	0.000	0.000	0.000
234	A	515	ALA	0	-0.055	-0.015	46.248	0.000	0.000	0.000	0.000	0.000	0.000
235	A	516	LEU	0	-0.020	-0.017	47.991	0.001	0.001	0.000	0.000	0.000	0.000
236	A	517	GLU	-1	-0.957	-0.959	50.788	0.023	0.023	0.000	0.000	0.000	0.000
237	A	518	PRO	0	0.005	0.015	49.172	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	519	ASN	0	0.030	-0.022	51.959	0.002	0.002	0.000	0.000	0.000	0.000
239	A	520	THR	0	0.004	0.003	48.087	0.000	0.000	0.000	0.000	0.000	0.000
240	A	521	THR	0	0.000	0.018	47.034	0.001	0.001	0.000	0.000	0.000	0.000
241	A	522	PHE	0	0.059	0.029	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	523	LEU	0	0.008	-0.014	47.898	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	524	ARG	1	0.926	0.972	51.282	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	525	LYS	1	0.962	0.986	53.356	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	526	SER	0	0.032	0.008	52.789	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	527	LEU	0	0.029	0.032	48.497	0.000	0.000	0.000	0.000	0.000	0.000
247	A	528	LYS	1	0.895	0.938	52.570	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	529	ALA	0	-0.029	-0.010	55.747	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	530	ALA	0	0.038	0.016	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	531	LEU	0	-0.005	0.000	52.462	0.000	0.000	0.000	0.000	0.000	0.000
251	A	532	LYS	1	0.915	0.953	54.777	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	533	HIS	0	-0.031	-0.016	55.621	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	534	LEU	0	-0.004	0.001	51.520	0.000	0.000	0.000	0.000	0.000	0.000
254	A	535	GLY	0	-0.083	-0.026	55.907	-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)