FMO DATABASE

FMODB ID: 6643Z

Calculation Name: 3A5I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A5I

Chain ID: A

ChEMBL ID:

UniProt ID: P40729

Base Structure: X-ray

Registration Date: 2023-03-14

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4913055.160335
FMO2-HF: Nuclear repulsion	4780307.751835
FMO2-HF: Total energy	-132747.4085
FMO2-MP2: Total energy	-133138.052415

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:347:ASN)

Summations of interaction energy for fragment #1(A:347:ASN)

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.
-0.781	0.796	-0.009	-0.517	-1.051	0

Interaction energy analysis for fragmet #1(A:347:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.032

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].
3	A	349	VAL	0	-0.036	-0.021	3.809	0.479	1.889	-0.008	-0.511	-0.891
4	A	350	VAL	0	-0.018	0.004	5.231	0.214	0.381	-0.001	-0.006	-0.160
5	A	351	GLU	-1	-0.910	-0.956	7.289	-0.797	-0.797	0.000	0.000	0.000
6	A	352	ALA	0	0.025	0.021	9.196	0.018	0.018	0.000	0.000	0.000
7	A	353	THR	0	-0.051	-0.034	10.900	0.113	0.113	0.000	0.000	0.000
8	A	354	TRP	0	0.054	-0.001	14.684	0.030	0.030	0.000	0.000	0.000
9	A	355	ASN	0	-0.089	-0.022	16.965	0.072	0.072	0.000	0.000	0.000
10	A	356	ASP	-1	-0.827	-0.920	11.933	-0.726	-0.726	0.000	0.000	0.000
11	A	357	VAL	0	-0.107	-0.044	15.289	0.054	0.054	0.000	0.000	0.000
12	A	358	GLN	0	-0.003	-0.004	17.949	-0.014	-0.014	0.000	0.000	0.000
13	A	359	LEU	0	-0.066	-0.038	20.395	0.033	0.033	0.000	0.000	0.000
14	A	360	GLU	-1	-0.885	-0.941	24.036	-0.053	-0.053	0.000	0.000	0.000
15	A	361	ASP	-1	-0.899	-0.942	25.363	-0.135	-0.135	0.000	0.000	0.000
16	A	362	SER	0	-0.065	-0.049	28.113	0.014	0.014	0.000	0.000	0.000
17	A	363	LEU	0	0.011	-0.005	31.230	0.010	0.010	0.000	0.000	0.000
18	A	364	GLY	0	0.027	0.027	27.905	-0.014	-0.014	0.000	0.000	0.000
19	A	365	MET	0	-0.062	-0.025	27.570	0.018	0.018	0.000	0.000	0.000
20	A	366	GLU	-1	-0.801	-0.869	22.717	-0.068	-0.068	0.000	0.000	0.000
21	A	367	VAL	0	-0.049	-0.029	24.107	0.020	0.020	0.000	0.000	0.000
22	A	368	GLY	0	0.095	0.054	23.611	-0.013	-0.013	0.000	0.000	0.000
23	A	369	TYR	0	0.098	0.000	21.563	-0.010	-0.010	0.000	0.000	0.000
24	A	370	ARG	1	0.871	0.933	23.411	0.070	0.070	0.000	0.000	0.000
25	A	371	LEU	0	-0.048	-0.019	26.622	0.002	0.002	0.000	0.000	0.000
26	A	372	ILE	0	0.024	0.028	21.293	0.004	0.004	0.000	0.000	0.000
27	A	373	PRO	0	-0.037	-0.024	25.542	-0.003	-0.003	0.000	0.000	0.000
28	A	374	MET	0	0.006	0.009	28.002	0.004	0.004	0.000	0.000	0.000
29	A	375	VAL	0	-0.063	0.009	26.360	0.006	0.006	0.000	0.000	0.000
30	A	376	ASP	-1	-0.855	-0.915	25.647	-0.245	-0.245	0.000	0.000	0.000
31	A	377	PHE	0	0.008	-0.017	21.640	0.017	0.017	0.000	0.000	0.000
32	A	378	GLN	0	-0.082	-0.045	23.733	-0.013	-0.013	0.000	0.000	0.000
33	A	379	GLN	0	-0.041	0.014	27.669	0.010	0.010	0.000	0.000	0.000
34	A	380	ASP	-1	-0.845	-0.917	30.113	-0.119	-0.119	0.000	0.000	0.000
35	A	381	GLY	0	0.019	-0.025	31.194	0.004	0.004	0.000	0.000	0.000
36	A	382	GLU	-1	-0.765	-0.869	31.884	-0.079	-0.079	0.000	0.000	0.000
37	A	383	LEU	0	-0.027	-0.036	31.668	0.008	0.008	0.000	0.000	0.000
38	A	384	LEU	0	-0.010	0.024	29.328	0.009	0.009	0.000	0.000	0.000
39	A	385	GLY	0	-0.007	-0.003	33.469	0.004	0.004	0.000	0.000	0.000
40	A	386	ARG	1	0.908	0.946	37.013	0.078	0.078	0.000	0.000	0.000
41	A	387	ILE	0	0.053	0.026	32.703	0.007	0.007	0.000	0.000	0.000
42	A	388	ARG	1	0.945	0.972	33.878	0.124	0.124	0.000	0.000	0.000
43	A	389	SER	0	-0.071	-0.034	38.217	0.005	0.005	0.000	0.000	0.000
44	A	390	ILE	0	-0.049	-0.013	39.084	0.004	0.004	0.000	0.000	0.000
45	A	391	ARG	1	0.911	0.968	36.069	0.092	0.092	0.000	0.000	0.000
46	A	392	LYS	1	0.953	0.973	40.467	0.085	0.085	0.000	0.000	0.000
47	A	393	LYS	1	0.996	0.983	43.363	0.059	0.059	0.000	0.000	0.000
48	A	394	PHE	0	0.066	0.042	42.804	0.004	0.004	0.000	0.000	0.000
49	A	395	ALA	0	-0.027	-0.016	43.532	0.003	0.003	0.000	0.000	0.000
50	A	396	GLN	0	-0.105	-0.033	45.355	-0.001	-0.001	0.000	0.000	0.000
51	A	397	ASP	-1	-0.894	-0.952	48.356	-0.039	-0.039	0.000	0.000	0.000
52	A	398	MET	0	-0.059	-0.036	46.565	0.004	0.004	0.000	0.000	0.000
53	A	399	GLY	0	-0.020	-0.008	48.090	0.002	0.002	0.000	0.000	0.000
54	A	400	PHE	0	-0.009	-0.019	40.721	-0.001	-0.001	0.000	0.000	0.000
55	A	401	LEU	0	-0.023	0.004	39.398	0.000	0.000	0.000	0.000	0.000
56	A	402	PRO	0	0.034	0.031	38.307	0.000	0.000	0.000	0.000	0.000
57	A	403	PRO	0	0.073	0.030	33.887	-0.007	-0.007	0.000	0.000	0.000
58	A	404	VAL	0	-0.022	-0.033	30.541	0.002	0.002	0.000	0.000	0.000
59	A	405	VAL	0	-0.012	0.000	30.316	0.004	0.004	0.000	0.000	0.000
60	A	406	HIS	0	0.002	-0.001	25.881	-0.023	-0.023	0.000	0.000	0.000
61	A	407	ILE	0	-0.038	-0.019	25.476	0.014	0.014	0.000	0.000	0.000
62	A	408	ARG	1	0.965	0.989	20.636	0.155	0.155	0.000	0.000	0.000
63	A	409	ASP	-1	-0.897	-0.949	19.027	-0.258	-0.258	0.000	0.000	0.000
64	A	410	ASN	0	0.017	-0.004	19.385	-0.003	-0.003	0.000	0.000	0.000
65	A	411	MET	0	-0.002	-0.016	17.059	0.017	0.017	0.000	0.000	0.000
66	A	412	ASP	-1	-0.918	-0.917	18.038	0.055	0.055	0.000	0.000	0.000
67	A	413	LEU	0	-0.065	-0.034	20.631	0.024	0.024	0.000	0.000	0.000
68	A	414	GLN	0	0.005	0.002	23.918	-0.016	-0.016	0.000	0.000	0.000
69	A	415	PRO	0	0.018	-0.001	25.048	-0.014	-0.014	0.000	0.000	0.000
70	A	416	ALA	0	-0.025	-0.031	26.223	-0.015	-0.015	0.000	0.000	0.000
71	A	417	ARG	1	0.860	0.928	28.051	0.009	0.009	0.000	0.000	0.000
72	A	418	TYR	0	-0.026	-0.043	27.910	-0.014	-0.014	0.000	0.000	0.000
73	A	419	ARG	1	0.796	0.853	24.515	0.021	0.021	0.000	0.000	0.000
74	A	420	ILE	0	-0.009	-0.008	29.250	-0.014	-0.014	0.000	0.000	0.000
75	A	421	LEU	0	-0.004	-0.010	26.321	0.012	0.012	0.000	0.000	0.000
76	A	422	MET	0	0.003	-0.002	30.265	-0.012	-0.012	0.000	0.000	0.000
77	A	423	LYS	1	0.899	0.939	29.980	0.030	0.030	0.000	0.000	0.000
78	A	424	GLY	0	0.076	0.054	26.775	0.009	0.009	0.000	0.000	0.000
79	A	425	VAL	0	-0.050	-0.021	27.278	0.010	0.010	0.000	0.000	0.000
80	A	426	GLU	-1	-0.866	-0.924	29.472	0.001	0.001	0.000	0.000	0.000
81	A	427	ILE	0	-0.039	-0.020	30.921	0.006	0.006	0.000	0.000	0.000
82	A	428	GLY	0	-0.009	-0.012	33.086	0.001	0.001	0.000	0.000	0.000
83	A	429	SER	0	-0.029	-0.013	31.416	-0.005	-0.005	0.000	0.000	0.000
84	A	430	GLY	0	0.024	0.025	32.679	0.006	0.006	0.000	0.000	0.000
85	A	431	ASP	-1	-0.847	-0.895	32.470	-0.018	-0.018	0.000	0.000	0.000
86	A	432	ALA	0	0.022	-0.002	32.911	0.000	0.000	0.000	0.000	0.000
87	A	433	TYR	0	-0.013	-0.005	32.696	-0.011	-0.011	0.000	0.000	0.000
88	A	434	PRO	0	0.019	0.004	30.857	0.004	0.004	0.000	0.000	0.000
89	A	435	GLY	0	-0.043	-0.014	34.158	0.001	0.001	0.000	0.000	0.000
90	A	436	ARG	1	0.817	0.922	34.866	0.038	0.038	0.000	0.000	0.000
91	A	437	TRP	0	0.031	0.014	38.841	-0.004	-0.004	0.000	0.000	0.000
92	A	438	LEU	0	-0.009	-0.007	41.092	0.003	0.003	0.000	0.000	0.000
93	A	439	ALA	0	-0.020	-0.014	42.827	-0.002	-0.002	0.000	0.000	0.000
94	A	440	ILE	0	0.065	0.027	46.218	0.003	0.003	0.000	0.000	0.000
95	A	441	ASN	0	0.046	0.012	47.894	-0.003	-0.003	0.000	0.000	0.000
96	A	442	PRO	0	-0.027	-0.018	51.436	0.001	0.001	0.000	0.000	0.000
97	A	443	GLY	0	0.005	0.013	53.230	0.001	0.001	0.000	0.000	0.000
98	A	444	THR	0	-0.061	-0.027	55.755	0.001	0.001	0.000	0.000	0.000
99	A	445	ALA	0	-0.013	0.030	54.807	0.001	0.001	0.000	0.000	0.000
100	A	446	ALA	0	0.027	0.028	56.589	0.002	0.002	0.000	0.000	0.000
101	A	447	GLY	0	-0.002	-0.001	56.144	-0.001	-0.001	0.000	0.000	0.000
102	A	448	THR	0	-0.039	-0.029	50.965	0.001	0.001	0.000	0.000	0.000
103	A	449	LEU	0	-0.018	0.003	48.723	-0.001	-0.001	0.000	0.000	0.000
104	A	450	PRO	0	-0.017	-0.028	46.649	0.002	0.002	0.000	0.000	0.000
105	A	451	GLY	0	0.052	0.019	43.103	0.002	0.002	0.000	0.000	0.000
106	A	452	GLU	-1	-0.887	-0.930	37.584	-0.011	-0.011	0.000	0.000	0.000
107	A	453	LYS	1	0.904	0.954	42.071	0.000	0.000	0.000	0.000	0.000
108	A	454	THR	0	-0.028	-0.013	39.910	0.003	0.003	0.000	0.000	0.000
109	A	455	VAL	0	0.033	0.021	42.150	0.000	0.000	0.000	0.000	0.000
110	A	456	ASP	-1	-0.857	-0.935	42.061	-0.025	-0.025	0.000	0.000	0.000
111	A	457	PRO	0	-0.025	-0.027	38.808	0.002	0.002	0.000	0.000	0.000
112	A	458	ALA	0	-0.046	-0.014	40.933	0.001	0.001	0.000	0.000	0.000
113	A	459	PHE	0	-0.071	-0.031	43.099	0.002	0.002	0.000	0.000	0.000
114	A	460	GLY	0	0.022	0.019	45.173	0.003	0.003	0.000	0.000	0.000
115	A	461	LEU	0	-0.044	-0.006	46.162	0.002	0.002	0.000	0.000	0.000
116	A	462	ASP	-1	-0.874	-0.922	46.666	-0.001	-0.001	0.000	0.000	0.000
117	A	463	ALA	0	0.014	-0.030	44.805	-0.003	-0.003	0.000	0.000	0.000
118	A	464	ILE	0	-0.052	-0.022	44.613	0.003	0.003	0.000	0.000	0.000
119	A	465	TRP	0	0.010	0.020	37.761	-0.006	-0.006	0.000	0.000	0.000
120	A	466	ILE	0	-0.030	-0.016	42.152	0.003	0.003	0.000	0.000	0.000
121	A	467	GLU	-1	-0.873	-0.964	39.505	-0.040	-0.040	0.000	0.000	0.000
122	A	468	SER	0	-0.027	-0.020	41.623	0.001	0.001	0.000	0.000	0.000
123	A	469	ALA	0	0.036	0.020	43.379	0.001	0.001	0.000	0.000	0.000
124	A	470	LEU	0	0.032	0.017	46.272	0.000	0.000	0.000	0.000	0.000
125	A	471	LYS	1	0.928	0.979	45.112	0.050	0.050	0.000	0.000	0.000
126	A	472	GLU	-1	-0.876	-0.948	48.096	-0.031	-0.031	0.000	0.000	0.000
127	A	473	GLN	0	0.000	-0.031	51.754	0.001	0.001	0.000	0.000	0.000
128	A	474	ALA	0	0.038	0.011	49.377	0.002	0.002	0.000	0.000	0.000
129	A	475	GLN	0	0.017	0.006	50.453	0.000	0.000	0.000	0.000	0.000
130	A	476	ILE	0	-0.054	0.006	53.141	0.001	0.001	0.000	0.000	0.000
131	A	477	GLN	0	-0.109	-0.061	54.352	0.001	0.001	0.000	0.000	0.000
132	A	478	GLY	0	0.031	-0.014	55.655	0.002	0.002	0.000	0.000	0.000
133	A	479	PHE	0	-0.032	-0.017	50.083	0.000	0.000	0.000	0.000	0.000
134	A	480	THR	0	-0.006	0.004	48.560	-0.002	-0.002	0.000	0.000	0.000
135	A	481	VAL	0	-0.026	-0.014	45.538	0.000	0.000	0.000	0.000	0.000
136	A	482	VAL	0	-0.019	0.004	42.542	-0.003	-0.003	0.000	0.000	0.000
137	A	483	GLU	-1	-0.854	-0.939	39.511	-0.065	-0.065	0.000	0.000	0.000
138	A	484	ALA	0	0.028	0.000	35.443	0.001	0.001	0.000	0.000	0.000
139	A	485	SER	0	-0.012	-0.036	35.353	0.003	0.003	0.000	0.000	0.000
140	A	486	THR	0	-0.016	-0.019	36.326	-0.001	-0.001	0.000	0.000	0.000
141	A	487	VAL	0	-0.004	0.023	37.797	0.003	0.003	0.000	0.000	0.000
142	A	488	VAL	0	0.084	0.040	33.007	0.003	0.003	0.000	0.000	0.000
143	A	489	ALA	0	-0.025	-0.005	36.382	0.001	0.001	0.000	0.000	0.000
144	A	490	THR	0	-0.012	-0.007	38.105	0.002	0.002	0.000	0.000	0.000
145	A	491	HIS	0	0.040	0.057	36.399	-0.001	-0.001	0.000	0.000	0.000
146	A	492	LEU	0	0.037	0.009	34.233	0.003	0.003	0.000	0.000	0.000
147	A	493	ASN	0	-0.017	-0.038	37.335	-0.001	-0.001	0.000	0.000	0.000
148	A	494	HIS	0	0.003	0.014	40.782	0.000	0.000	0.000	0.000	0.000
149	A	495	LEU	0	0.011	0.005	35.732	0.003	0.003	0.000	0.000	0.000
150	A	496	ILE	0	-0.025	-0.016	37.204	0.002	0.002	0.000	0.000	0.000
151	A	497	GLY	0	0.020	0.003	39.958	0.002	0.002	0.000	0.000	0.000
152	A	498	GLN	0	-0.112	-0.052	41.295	0.001	0.001	0.000	0.000	0.000
153	A	499	PHE	0	0.013	0.002	39.013	0.004	0.004	0.000	0.000	0.000
154	A	500	SER	0	-0.018	0.007	40.650	-0.002	-0.002	0.000	0.000	0.000
155	A	501	ALA	0	0.026	0.001	42.497	-0.002	-0.002	0.000	0.000	0.000
156	A	502	GLU	-1	-0.875	-0.954	38.723	-0.012	-0.012	0.000	0.000	0.000
157	A	503	LEU	0	-0.074	-0.047	36.132	-0.003	-0.003	0.000	0.000	0.000
158	A	504	PHE	0	-0.014	0.020	38.651	-0.006	-0.006	0.000	0.000	0.000
159	A	505	GLY	0	0.078	0.046	38.835	0.005	0.005	0.000	0.000	0.000
160	A	506	ARG	1	0.910	0.925	39.268	0.023	0.023	0.000	0.000	0.000
161	A	507	GLN	0	0.032	0.007	34.979	0.004	0.004	0.000	0.000	0.000
162	A	508	GLU	-1	-0.816	-0.906	37.271	-0.059	-0.059	0.000	0.000	0.000
163	A	509	ALA	0	-0.020	-0.005	40.893	0.000	0.000	0.000	0.000	0.000
164	A	510	GLN	0	-0.024	-0.020	41.454	0.003	0.003	0.000	0.000	0.000
165	A	511	GLN	0	-0.013	0.005	38.058	-0.003	-0.003	0.000	0.000	0.000
166	A	512	LEU	0	-0.026	-0.006	42.768	-0.001	-0.001	0.000	0.000	0.000
167	A	513	LEU	0	0.014	-0.001	46.021	0.001	0.001	0.000	0.000	0.000
168	A	514	ASP	-1	-0.856	-0.937	44.114	-0.057	-0.057	0.000	0.000	0.000
169	A	515	ARG	1	0.839	0.918	46.285	0.053	0.053	0.000	0.000	0.000
170	A	516	VAL	0	-0.018	-0.012	47.826	0.001	0.001	0.000	0.000	0.000
171	A	517	SER	0	0.081	0.037	49.742	0.002	0.002	0.000	0.000	0.000
172	A	518	GLN	0	-0.112	-0.044	46.938	0.000	0.000	0.000	0.000	0.000
173	A	519	GLU	-1	-0.925	-0.974	51.471	-0.045	-0.045	0.000	0.000	0.000
174	A	520	MET	0	-0.104	-0.044	54.484	0.003	0.003	0.000	0.000	0.000
175	A	521	PRO	0	0.027	0.009	54.612	0.001	0.001	0.000	0.000	0.000
176	A	522	LYS	1	0.893	0.943	55.683	0.035	0.035	0.000	0.000	0.000
177	A	523	LEU	0	0.036	0.025	56.584	0.001	0.001	0.000	0.000	0.000
178	A	524	THR	0	-0.007	0.011	51.848	0.002	0.002	0.000	0.000	0.000
179	A	525	GLU	-1	-0.871	-0.948	52.735	-0.039	-0.039	0.000	0.000	0.000
180	A	526	ASP	-1	-0.975	-0.958	53.760	-0.027	-0.027	0.000	0.000	0.000
181	A	527	LEU	0	-0.014	0.005	54.437	0.002	0.002	0.000	0.000	0.000
182	A	528	VAL	0	-0.028	-0.009	49.132	0.003	0.003	0.000	0.000	0.000
183	A	529	PRO	0	-0.058	-0.057	48.421	-0.002	-0.002	0.000	0.000	0.000
184	A	530	GLY	0	-0.022	0.005	51.051	0.002	0.002	0.000	0.000	0.000
185	A	531	VAL	0	0.022	0.030	54.816	0.002	0.002	0.000	0.000	0.000
186	A	532	VAL	0	-0.019	-0.033	52.147	0.002	0.002	0.000	0.000	0.000
187	A	533	THR	0	0.033	0.028	48.602	-0.002	-0.002	0.000	0.000	0.000
188	A	534	LEU	0	0.089	0.017	43.370	0.001	0.001	0.000	0.000	0.000
189	A	535	THR	0	0.022	0.004	45.531	-0.001	-0.001	0.000	0.000	0.000
190	A	536	THR	0	-0.001	0.015	46.603	0.001	0.001	0.000	0.000	0.000
191	A	537	LEU	0	0.015	0.025	48.582	0.001	0.001	0.000	0.000	0.000
192	A	538	HIS	0	-0.059	-0.045	42.349	0.002	0.002	0.000	0.000	0.000
193	A	539	LYS	1	0.916	0.962	46.545	0.005	0.005	0.000	0.000	0.000
194	A	540	VAL	0	0.000	0.005	47.958	0.001	0.001	0.000	0.000	0.000
195	A	541	LEU	0	0.033	0.002	47.846	0.000	0.000	0.000	0.000	0.000
196	A	542	GLN	0	0.012	0.020	43.228	-0.003	-0.003	0.000	0.000	0.000
197	A	543	ASN	0	0.010	-0.008	47.053	0.001	0.001	0.000	0.000	0.000
198	A	544	LEU	0	0.001	0.003	50.026	0.001	0.001	0.000	0.000	0.000
199	A	545	LEU	0	0.007	0.016	45.043	0.000	0.000	0.000	0.000	0.000
200	A	546	ALA	0	-0.030	-0.011	47.237	0.001	0.001	0.000	0.000	0.000
201	A	547	GLU	-1	-0.942	-0.965	48.194	-0.004	-0.004	0.000	0.000	0.000
202	A	548	LYS	1	0.934	0.953	46.787	0.017	0.017	0.000	0.000	0.000
203	A	549	VAL	0	0.009	0.020	51.141	-0.001	-0.001	0.000	0.000	0.000
204	A	550	PRO	0	-0.025	-0.013	51.296	-0.001	-0.001	0.000	0.000	0.000
205	A	551	ILE	0	0.027	0.016	47.386	0.002	0.002	0.000	0.000	0.000
206	A	552	ARG	1	0.938	0.957	51.421	0.036	0.036	0.000	0.000	0.000
207	A	553	ASP	-1	-0.901	-0.910	52.838	-0.028	-0.028	0.000	0.000	0.000
208	A	554	MET	0	0.058	0.015	50.452	0.002	0.002	0.000	0.000	0.000
209	A	555	ARG	1	0.970	0.983	54.653	0.031	0.031	0.000	0.000	0.000
210	A	556	THR	0	0.022	0.001	58.015	0.001	0.001	0.000	0.000	0.000
211	A	557	ILE	0	-0.028	-0.004	53.553	0.002	0.002	0.000	0.000	0.000
212	A	558	LEU	0	-0.009	-0.024	52.729	0.001	0.001	0.000	0.000	0.000
213	A	559	GLU	-1	-0.906	-0.941	56.642	-0.023	-0.023	0.000	0.000	0.000
214	A	560	THR	0	-0.007	-0.012	59.440	0.002	0.002	0.000	0.000	0.000
215	A	561	LEU	0	-0.055	-0.032	53.917	0.002	0.002	0.000	0.000	0.000
216	A	562	ALA	0	0.026	0.009	58.343	0.001	0.001	0.000	0.000	0.000
217	A	563	GLU	-1	-0.959	-0.957	59.873	-0.013	-0.013	0.000	0.000	0.000
218	A	564	HIS	1	0.839	0.898	61.073	0.014	0.014	0.000	0.000	0.000
219	A	565	ALA	0	-0.008	0.008	57.403	0.001	0.001	0.000	0.000	0.000
220	A	566	PRO	0	-0.032	-0.019	59.150	0.001	0.001	0.000	0.000	0.000
221	A	567	LEU	0	-0.033	-0.008	61.539	0.001	0.001	0.000	0.000	0.000
222	A	568	GLN	0	-0.008	-0.005	59.381	0.002	0.002	0.000	0.000	0.000
223	A	569	SER	0	0.059	0.027	55.615	-0.001	-0.001	0.000	0.000	0.000
224	A	570	ASP	-1	-0.808	-0.896	54.923	-0.001	-0.001	0.000	0.000	0.000
225	A	571	PRO	0	-0.001	-0.023	51.042	-0.001	-0.001	0.000	0.000	0.000
226	A	572	HIS	0	-0.091	-0.045	51.512	-0.001	-0.001	0.000	0.000	0.000
227	A	573	GLU	-1	-0.884	-0.942	55.108	-0.002	-0.002	0.000	0.000	0.000
228	A	574	LEU	0	-0.025	-0.014	55.108	-0.001	-0.001	0.000	0.000	0.000
229	A	575	THR	0	-0.031	-0.020	53.790	-0.002	-0.002	0.000	0.000	0.000
230	A	576	ALA	0	-0.021	-0.012	56.086	-0.001	-0.001	0.000	0.000	0.000
231	A	577	VAL	0	-0.004	0.000	59.426	-0.001	-0.001	0.000	0.000	0.000
232	A	578	VAL	0	0.020	-0.006	55.998	-0.001	-0.001	0.000	0.000	0.000
233	A	579	ARG	1	0.914	0.956	56.518	0.009	0.009	0.000	0.000	0.000
234	A	580	VAL	0	0.034	0.030	59.374	-0.001	-0.001	0.000	0.000	0.000
235	A	581	ALA	0	-0.038	0.003	60.887	-0.001	-0.001	0.000	0.000	0.000
236	A	582	LEU	0	0.024	-0.008	56.150	-0.001	-0.001	0.000	0.000	0.000
237	A	583	GLY	0	0.019	0.014	60.712	-0.001	-0.001	0.000	0.000	0.000
238	A	584	ARG	1	0.930	0.966	63.128	0.019	0.019	0.000	0.000	0.000
239	A	585	ALA	0	0.007	0.005	58.867	0.000	0.000	0.000	0.000	0.000
240	A	586	ILE	0	0.027	0.005	57.792	0.000	0.000	0.000	0.000	0.000
241	A	587	THR	0	-0.011	-0.013	59.927	0.001	0.001	0.000	0.000	0.000
242	A	588	GLN	0	-0.009	-0.006	62.124	0.000	0.000	0.000	0.000	0.000
243	A	589	GLN	0	-0.041	-0.010	54.113	0.000	0.000	0.000	0.000	0.000
244	A	590	TRP	0	-0.024	-0.027	54.639	0.000	0.000	0.000	0.000	0.000
245	A	591	PHE	0	-0.043	-0.011	60.502	0.001	0.001	0.000	0.000	0.000
246	A	592	PRO	0	0.013	0.013	61.398	0.000	0.000	0.000	0.000	0.000
247	A	593	GLY	0	0.068	0.051	64.118	0.001	0.001	0.000	0.000	0.000
248	A	594	ASN	0	-0.075	-0.038	67.553	0.000	0.000	0.000	0.000	0.000
249	A	595	GLU	-1	-0.875	-0.931	65.950	-0.013	-0.013	0.000	0.000	0.000
250	A	596	GLU	-1	-0.976	-0.992	70.705	-0.010	-0.010	0.000	0.000	0.000
251	A	597	VAL	0	-0.026	-0.017	66.956	0.000	0.000	0.000	0.000	0.000
252	A	598	GLN	0	-0.029	-0.017	67.606	0.001	0.001	0.000	0.000	0.000
253	A	599	VAL	0	0.003	0.006	65.150	0.000	0.000	0.000	0.000	0.000
254	A	600	ILE	0	0.038	0.014	62.413	0.001	0.001	0.000	0.000	0.000
255	A	601	GLY	0	-0.015	-0.032	66.140	-0.001	-0.001	0.000	0.000	0.000
256	A	602	LEU	0	0.002	0.008	65.648	0.001	0.001	0.000	0.000	0.000
257	A	603	ASP	-1	-0.823	-0.923	67.844	0.006	0.006	0.000	0.000	0.000
258	A	604	THR	0	0.056	0.012	70.626	0.000	0.000	0.000	0.000	0.000
259	A	605	ALA	0	-0.042	-0.034	73.391	0.000	0.000	0.000	0.000	0.000
260	A	606	LEU	0	0.006	-0.010	66.159	0.001	0.001	0.000	0.000	0.000
261	A	607	GLU	-1	-0.918	-0.969	68.028	0.003	0.003	0.000	0.000	0.000
262	A	608	ARG	1	0.940	0.990	69.110	-0.006	-0.006	0.000	0.000	0.000
263	A	609	LEU	0	-0.045	-0.005	68.444	0.001	0.001	0.000	0.000	0.000
264	A	610	LEU	0	-0.031	-0.024	63.362	0.001	0.001	0.000	0.000	0.000
265	A	611	LEU	0	0.025	0.011	65.828	0.000	0.000	0.000	0.000	0.000
266	A	612	GLN	0	-0.034	-0.019	67.643	-0.001	-0.001	0.000	0.000	0.000
267	A	613	ALA	0	-0.010	-0.011	64.701	0.000	0.000	0.000	0.000	0.000
268	A	614	LEU	0	-0.030	0.010	62.521	0.001	0.001	0.000	0.000	0.000
269	A	615	GLN	0	-0.046	-0.024	63.527	0.000	0.000	0.000	0.000	0.000
270	A	616	GLY	0	-0.026	-0.013	65.061	0.000	0.000	0.000	0.000	0.000
271	A	617	GLY	0	0.033	0.027	62.018	0.001	0.001	0.000	0.000	0.000
272	A	618	GLY	0	0.049	0.046	58.721	0.000	0.000	0.000	0.000	0.000
273	A	619	GLY	0	-0.073	-0.055	57.539	0.001	0.001	0.000	0.000	0.000
274	A	620	LEU	0	-0.019	-0.014	55.663	-0.001	-0.001	0.000	0.000	0.000
275	A	621	GLU	-1	-0.924	-0.961	58.962	0.022	0.022	0.000	0.000	0.000
276	A	622	PRO	0	0.036	-0.003	58.028	-0.001	-0.001	0.000	0.000	0.000
277	A	623	GLY	0	0.036	0.052	60.090	-0.001	-0.001	0.000	0.000	0.000
278	A	624	LEU	0	-0.022	-0.052	62.164	-0.001	-0.001	0.000	0.000	0.000
279	A	625	ALA	0	0.015	0.007	57.272	-0.001	-0.001	0.000	0.000	0.000
280	A	626	ASP	-1	-0.843	-0.937	56.784	0.022	0.022	0.000	0.000	0.000
281	A	627	ARG	1	0.875	0.955	59.188	-0.019	-0.019	0.000	0.000	0.000
282	A	628	LEU	0	0.015	0.008	60.179	-0.001	-0.001	0.000	0.000	0.000
283	A	629	LEU	0	0.045	0.025	54.937	-0.001	-0.001	0.000	0.000	0.000
284	A	630	ALA	0	0.004	0.022	58.391	-0.001	-0.001	0.000	0.000	0.000
285	A	631	GLN	0	-0.027	-0.033	60.489	-0.002	-0.002	0.000	0.000	0.000
286	A	632	THR	0	0.017	-0.001	59.474	-0.001	-0.001	0.000	0.000	0.000
287	A	633	GLN	0	0.030	0.024	55.207	0.000	0.000	0.000	0.000	0.000
288	A	634	GLU	-1	-0.875	-0.932	59.478	0.007	0.007	0.000	0.000	0.000
289	A	635	ALA	0	-0.035	-0.027	62.851	-0.001	-0.001	0.000	0.000	0.000
290	A	636	LEU	0	0.015	-0.003	57.820	-0.001	-0.001	0.000	0.000	0.000
291	A	637	SER	0	0.075	0.037	60.777	-0.001	-0.001	0.000	0.000	0.000
292	A	638	ARG	1	0.785	0.896	62.168	-0.005	-0.005	0.000	0.000	0.000
293	A	639	GLN	0	0.017	-0.010	62.998	-0.001	-0.001	0.000	0.000	0.000
294	A	640	GLU	-1	-0.939	-0.957	58.308	-0.006	-0.006	0.000	0.000	0.000
295	A	641	MET	0	-0.086	-0.048	62.145	-0.001	-0.001	0.000	0.000	0.000
296	A	642	LEU	0	-0.106	-0.049	65.070	-0.001	-0.001	0.000	0.000	0.000
297	A	643	GLY	0	0.026	0.028	63.564	-0.001	-0.001	0.000	0.000	0.000
298	A	644	ALA	0	-0.053	-0.012	64.039	-0.001	-0.001	0.000	0.000	0.000
299	A	645	PRO	0	0.021	0.014	60.765	0.001	0.001	0.000	0.000	0.000
300	A	646	PRO	0	0.051	0.034	57.193	0.001	0.001	0.000	0.000	0.000
301	A	647	VAL	0	-0.043	-0.042	59.216	0.000	0.000	0.000	0.000	0.000
302	A	648	LEU	0	-0.025	-0.002	60.790	0.001	0.001	0.000	0.000	0.000
303	A	649	LEU	0	-0.018	0.005	62.514	0.000	0.000	0.000	0.000	0.000
304	A	650	VAL	0	-0.045	-0.029	62.984	0.001	0.001	0.000	0.000	0.000
305	A	651	ASN	0	0.082	0.017	65.959	-0.001	-0.001	0.000	0.000	0.000
306	A	652	HIS	0	0.062	0.031	63.430	0.000	0.000	0.000	0.000	0.000
307	A	653	ALA	0	0.008	0.000	63.668	0.000	0.000	0.000	0.000	0.000
308	A	654	LEU	0	-0.016	0.005	63.265	0.001	0.001	0.000	0.000	0.000
309	A	655	ARG	1	0.905	0.966	55.731	0.006	0.006	0.000	0.000	0.000
310	A	656	PRO	0	0.037	0.020	57.533	0.000	0.000	0.000	0.000	0.000
311	A	657	LEU	0	-0.012	-0.012	56.494	0.000	0.000	0.000	0.000	0.000
312	A	658	LEU	0	0.021	0.010	57.226	0.001	0.001	0.000	0.000	0.000
313	A	659	SER	0	-0.041	-0.026	55.251	0.001	0.001	0.000	0.000	0.000
314	A	660	ARG	1	0.939	0.958	52.184	-0.005	-0.005	0.000	0.000	0.000
315	A	661	PHE	0	-0.037	-0.007	52.315	0.002	0.002	0.000	0.000	0.000
316	A	662	LEU	0	0.028	0.004	53.808	0.002	0.002	0.000	0.000	0.000
317	A	663	ARG	1	0.967	1.017	50.125	0.005	0.005	0.000	0.000	0.000
318	A	664	ARG	1	0.855	0.969	48.568	-0.018	-0.018	0.000	0.000	0.000
319	A	665	SER	0	-0.069	-0.076	49.272	0.003	0.003	0.000	0.000	0.000
320	A	666	LEU	0	0.015	0.019	50.818	0.000	0.000	0.000	0.000	0.000
321	A	667	PRO	0	0.009	0.013	48.235	-0.002	-0.002	0.000	0.000	0.000
322	A	668	GLN	0	-0.005	-0.016	50.693	0.000	0.000	0.000	0.000	0.000
323	A	669	LEU	0	-0.018	0.008	52.892	-0.001	-0.001	0.000	0.000	0.000
324	A	670	VAL	0	0.013	0.019	54.989	0.000	0.000	0.000	0.000	0.000
325	A	671	VAL	0	-0.007	-0.011	57.091	0.001	0.001	0.000	0.000	0.000
326	A	672	LEU	0	0.013	0.009	59.035	-0.001	-0.001	0.000	0.000	0.000
327	A	673	SER	0	0.020	0.006	61.461	0.002	0.002	0.000	0.000	0.000
328	A	674	ASN	0	0.096	0.014	64.042	0.000	0.000	0.000	0.000	0.000
329	A	675	LEU	0	-0.094	-0.039	66.420	0.000	0.000	0.000	0.000	0.000
330	A	676	GLU	-1	-0.888	-0.956	61.068	-0.009	-0.009	0.000	0.000	0.000
331	A	677	LEU	0	-0.037	-0.015	64.794	-0.001	-0.001	0.000	0.000	0.000
332	A	678	SER	0	-0.053	-0.033	66.640	0.000	0.000	0.000	0.000	0.000
333	A	679	ASP	-1	-0.874	-0.941	68.744	-0.009	-0.009	0.000	0.000	0.000
334	A	680	ASN	0	-0.090	-0.030	72.401	0.001	0.001	0.000	0.000	0.000
335	A	681	ARG	1	0.853	0.909	67.938	0.013	0.013	0.000	0.000	0.000
336	A	682	HIS	0	0.026	0.013	72.334	0.001	0.001	0.000	0.000	0.000
337	A	683	ILE	0	0.042	0.031	69.534	0.000	0.000	0.000	0.000	0.000
338	A	684	ARG	1	0.925	0.966	71.415	0.006	0.006	0.000	0.000	0.000
339	A	685	MET	0	0.028	0.039	69.829	0.000	0.000	0.000	0.000	0.000
340	A	686	THR	0	0.002	-0.001	68.693	0.001	0.001	0.000	0.000	0.000
341	A	687	ALA	0	-0.001	-0.007	66.908	0.000	0.000	0.000	0.000	0.000
342	A	688	THR	0	-0.012	-0.003	68.813	0.000	0.000	0.000	0.000	0.000
343	A	689	ILE	0	-0.025	-0.006	64.091	0.000	0.000	0.000	0.000	0.000
344	A	690	GLY	0	0.078	0.044	68.160	0.000	0.000	0.000	0.000	0.000
345	A	691	GLY	0	-0.035	-0.019	70.752	0.001	0.001	0.000	0.000	0.000
346	A	692	LYS	1	0.921	0.979	65.638	-0.011	-0.011	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:347:ASN)