FMO DATABASE

FMODB ID: R5L18

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4919252.505953
FMO2-HF: Nuclear repulsion	4786499.994894
FMO2-HF: Total energy	-132752.511059
FMO2-MP2: Total energy	-133142.398399

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.
-0.546	0.745	-0.001	-0.517	-0.773	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 : -0.021 / 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	-0.025	-0.015	3.874	-0.299	0.992	-0.001	-0.517	-0.773
4	A	350	VAL	0	-0.031	-0.006	5.774	0.534	0.534	0.000	0.000	0.000
5	A	351	GLU	-1	-0.887	-0.928	7.136	-0.518	-0.518	0.000	0.000	0.000
6	A	352	ALA	0	0.000	0.005	8.932	0.010	0.010	0.000	0.000	0.000
7	A	353	THR	0	-0.068	-0.056	10.936	0.076	0.076	0.000	0.000	0.000
8	A	354	TRP	0	0.014	-0.020	14.714	0.037	0.037	0.000	0.000	0.000
9	A	355	ASN	0	-0.049	-0.025	16.689	0.048	0.048	0.000	0.000	0.000
10	A	356	ASP	-1	-0.801	-0.879	12.696	-0.465	-0.465	0.000	0.000	0.000
11	A	357	VAL	0	-0.070	-0.028	15.472	0.046	0.046	0.000	0.000	0.000
12	A	358	GLN	0	-0.044	-0.016	16.866	-0.008	-0.008	0.000	0.000	0.000
13	A	359	LEU	0	-0.031	-0.014	19.939	0.031	0.031	0.000	0.000	0.000
14	A	360	GLU	-1	-0.857	-0.920	23.527	0.011	0.011	0.000	0.000	0.000
15	A	361	ASP	-1	-0.820	-0.898	25.370	-0.061	-0.061	0.000	0.000	0.000
16	A	362	SER	0	-0.057	-0.053	28.127	0.010	0.010	0.000	0.000	0.000
17	A	363	LEU	0	-0.012	-0.018	31.086	0.007	0.007	0.000	0.000	0.000
18	A	364	GLY	0	0.032	0.026	27.952	-0.010	-0.010	0.000	0.000	0.000
19	A	365	MET	0	-0.081	-0.040	27.505	0.012	0.012	0.000	0.000	0.000
20	A	366	GLU	-1	-0.729	-0.806	23.222	0.017	0.017	0.000	0.000	0.000
21	A	367	VAL	0	-0.030	-0.030	23.992	0.009	0.009	0.000	0.000	0.000
22	A	368	GLY	0	0.101	0.070	23.295	-0.009	-0.009	0.000	0.000	0.000
23	A	369	TYR	0	0.077	-0.008	21.311	-0.009	-0.009	0.000	0.000	0.000
24	A	370	ARG	1	0.884	0.940	23.298	0.031	0.031	0.000	0.000	0.000
25	A	371	LEU	0	-0.010	-0.003	26.713	0.000	0.000	0.000	0.000	0.000
26	A	372	ILE	0	0.037	0.035	21.210	0.000	0.000	0.000	0.000	0.000
27	A	373	PRO	0	0.008	0.003	25.558	-0.004	-0.004	0.000	0.000	0.000
28	A	374	MET	0	-0.040	0.002	28.103	0.001	0.001	0.000	0.000	0.000
29	A	375	VAL	0	-0.040	-0.036	26.581	0.006	0.006	0.000	0.000	0.000
30	A	376	ASP	-1	-0.770	-0.860	25.016	-0.167	-0.167	0.000	0.000	0.000
31	A	377	PHE	0	0.001	-0.012	21.647	0.012	0.012	0.000	0.000	0.000
32	A	378	GLN	0	-0.113	-0.051	23.299	-0.013	-0.013	0.000	0.000	0.000
33	A	379	GLN	0	-0.059	-0.028	27.934	0.005	0.005	0.000	0.000	0.000
34	A	380	ASP	-1	-0.839	-0.906	30.281	-0.084	-0.084	0.000	0.000	0.000
35	A	381	GLY	0	0.054	0.032	31.308	0.004	0.004	0.000	0.000	0.000
36	A	382	GLU	-1	-0.788	-0.862	31.910	-0.044	-0.044	0.000	0.000	0.000
37	A	383	LEU	0	0.010	-0.005	31.436	0.007	0.007	0.000	0.000	0.000
38	A	384	LEU	0	0.002	0.019	29.346	0.007	0.007	0.000	0.000	0.000
39	A	385	GLY	0	0.001	-0.002	33.573	0.003	0.003	0.000	0.000	0.000
40	A	386	ARG	1	0.791	0.891	37.091	0.046	0.046	0.000	0.000	0.000
41	A	387	ILE	0	0.066	0.030	32.814	0.004	0.004	0.000	0.000	0.000
42	A	388	ARG	1	0.802	0.865	34.052	0.081	0.081	0.000	0.000	0.000
43	A	389	SER	0	-0.040	-0.026	37.940	0.002	0.002	0.000	0.000	0.000
44	A	390	ILE	0	-0.047	-0.027	38.698	0.003	0.003	0.000	0.000	0.000
45	A	391	ARG	1	0.852	0.921	35.528	0.049	0.049	0.000	0.000	0.000
46	A	392	LYS	1	0.960	0.981	40.209	0.051	0.051	0.000	0.000	0.000
47	A	393	LYS	1	0.940	0.985	43.282	0.026	0.026	0.000	0.000	0.000
48	A	394	PHE	0	0.059	0.027	42.748	0.002	0.002	0.000	0.000	0.000
49	A	395	ALA	0	0.003	0.004	43.498	0.002	0.002	0.000	0.000	0.000
50	A	396	GLN	0	-0.108	-0.050	45.303	-0.001	-0.001	0.000	0.000	0.000
51	A	397	ASP	-1	-0.874	-0.923	48.119	-0.018	-0.018	0.000	0.000	0.000
52	A	398	MET	0	-0.027	-0.026	46.473	0.003	0.003	0.000	0.000	0.000
53	A	399	GLY	0	0.008	0.001	48.030	0.002	0.002	0.000	0.000	0.000
54	A	400	PHE	0	-0.006	-0.007	40.635	-0.001	-0.001	0.000	0.000	0.000
55	A	401	LEU	0	-0.005	0.002	39.216	0.000	0.000	0.000	0.000	0.000
56	A	402	PRO	0	0.017	0.018	38.163	0.000	0.000	0.000	0.000	0.000
57	A	403	PRO	0	0.072	0.042	33.826	-0.006	-0.006	0.000	0.000	0.000
58	A	404	VAL	0	-0.055	-0.037	30.577	0.001	0.001	0.000	0.000	0.000
59	A	405	VAL	0	0.010	0.008	30.415	0.003	0.003	0.000	0.000	0.000
60	A	406	HIS	0	0.014	0.006	25.905	-0.016	-0.016	0.000	0.000	0.000
61	A	407	ILE	0	-0.071	-0.028	25.855	0.011	0.011	0.000	0.000	0.000
62	A	408	ARG	1	0.865	0.918	20.716	0.058	0.058	0.000	0.000	0.000
63	A	409	ASP	-1	-0.924	-0.960	18.379	-0.159	-0.159	0.000	0.000	0.000
64	A	410	ASN	0	-0.009	-0.030	19.401	0.000	0.000	0.000	0.000	0.000
65	A	411	MET	0	-0.019	-0.018	16.393	0.006	0.006	0.000	0.000	0.000
66	A	412	ASP	-1	-0.906	-0.927	17.816	0.135	0.135	0.000	0.000	0.000
67	A	413	LEU	0	-0.089	-0.028	20.288	0.016	0.016	0.000	0.000	0.000
68	A	414	GLN	0	0.027	-0.002	23.498	-0.018	-0.018	0.000	0.000	0.000
69	A	415	PRO	0	0.006	-0.007	24.798	-0.011	-0.011	0.000	0.000	0.000
70	A	416	ALA	0	-0.031	-0.019	25.994	-0.012	-0.012	0.000	0.000	0.000
71	A	417	ARG	1	0.837	0.908	28.033	-0.024	-0.024	0.000	0.000	0.000
72	A	418	TYR	0	-0.016	-0.032	27.615	-0.010	-0.010	0.000	0.000	0.000
73	A	419	ARG	1	0.800	0.835	24.686	-0.038	-0.038	0.000	0.000	0.000
74	A	420	ILE	0	-0.012	0.008	28.807	-0.010	-0.010	0.000	0.000	0.000
75	A	421	LEU	0	0.007	-0.003	26.436	0.008	0.008	0.000	0.000	0.000
76	A	422	MET	0	0.033	0.026	30.411	-0.011	-0.011	0.000	0.000	0.000
77	A	423	LYS	1	0.790	0.875	29.330	-0.005	-0.005	0.000	0.000	0.000
78	A	424	GLY	0	0.060	0.059	26.264	0.010	0.010	0.000	0.000	0.000
79	A	425	VAL	0	-0.049	-0.024	27.075	0.011	0.011	0.000	0.000	0.000
80	A	426	GLU	-1	-0.824	-0.882	29.436	0.035	0.035	0.000	0.000	0.000
81	A	427	ILE	0	-0.050	-0.031	30.852	0.003	0.003	0.000	0.000	0.000
82	A	428	GLY	0	0.006	0.003	33.175	-0.001	-0.001	0.000	0.000	0.000
83	A	429	SER	0	-0.024	-0.036	31.012	-0.004	-0.004	0.000	0.000	0.000
84	A	430	GLY	0	-0.014	0.002	32.476	0.004	0.004	0.000	0.000	0.000
85	A	431	ASP	-1	-0.803	-0.868	32.131	0.014	0.014	0.000	0.000	0.000
86	A	432	ALA	0	0.009	-0.009	32.530	-0.002	-0.002	0.000	0.000	0.000
87	A	433	TYR	0	-0.044	-0.046	32.271	-0.006	-0.006	0.000	0.000	0.000
88	A	434	PRO	0	-0.009	-0.014	30.930	0.001	0.001	0.000	0.000	0.000
89	A	435	GLY	0	-0.021	0.003	34.218	-0.001	-0.001	0.000	0.000	0.000
90	A	436	ARG	1	0.738	0.842	36.534	0.013	0.013	0.000	0.000	0.000
91	A	437	TRP	0	0.033	0.008	38.911	-0.003	-0.003	0.000	0.000	0.000
92	A	438	LEU	0	0.011	0.009	40.733	0.003	0.003	0.000	0.000	0.000
93	A	439	ALA	0	0.004	-0.004	42.707	-0.001	-0.001	0.000	0.000	0.000
94	A	440	ILE	0	0.045	0.018	45.675	0.002	0.002	0.000	0.000	0.000
95	A	441	ASN	0	0.028	-0.003	47.353	-0.002	-0.002	0.000	0.000	0.000
96	A	442	PRO	0	-0.038	-0.025	50.969	0.001	0.001	0.000	0.000	0.000
97	A	443	GLY	0	0.019	0.022	52.831	0.001	0.001	0.000	0.000	0.000
98	A	444	THR	0	-0.048	-0.030	55.180	0.001	0.001	0.000	0.000	0.000
99	A	445	ALA	0	-0.014	0.021	53.876	0.000	0.000	0.000	0.000	0.000
100	A	446	ALA	0	0.028	0.013	56.016	0.002	0.002	0.000	0.000	0.000
101	A	447	GLY	0	0.019	0.013	55.957	-0.001	-0.001	0.000	0.000	0.000
102	A	448	THR	0	-0.049	-0.041	50.751	0.002	0.002	0.000	0.000	0.000
103	A	449	LEU	0	0.036	0.027	48.321	-0.001	-0.001	0.000	0.000	0.000
104	A	450	PRO	0	0.038	0.004	46.497	0.002	0.002	0.000	0.000	0.000
105	A	451	GLY	0	0.041	0.028	42.684	0.000	0.000	0.000	0.000	0.000
106	A	452	GLU	-1	-0.826	-0.866	37.145	0.006	0.006	0.000	0.000	0.000
107	A	453	LYS	1	0.821	0.906	41.585	-0.010	-0.010	0.000	0.000	0.000
108	A	454	THR	0	-0.014	-0.014	39.318	0.003	0.003	0.000	0.000	0.000
109	A	455	VAL	0	0.027	0.022	41.763	0.000	0.000	0.000	0.000	0.000
110	A	456	ASP	-1	-0.817	-0.918	41.549	-0.001	-0.001	0.000	0.000	0.000
111	A	457	PRO	0	-0.043	-0.026	38.168	0.002	0.002	0.000	0.000	0.000
112	A	458	ALA	0	-0.061	-0.021	40.424	0.001	0.001	0.000	0.000	0.000
113	A	459	PHE	0	-0.051	-0.034	42.738	0.001	0.001	0.000	0.000	0.000
114	A	460	GLY	0	0.006	0.021	45.018	0.002	0.002	0.000	0.000	0.000
115	A	461	LEU	0	-0.014	-0.006	46.006	0.001	0.001	0.000	0.000	0.000
116	A	462	ASP	-1	-0.895	-0.940	46.307	0.012	0.012	0.000	0.000	0.000
117	A	463	ALA	0	0.000	-0.014	43.930	-0.003	-0.003	0.000	0.000	0.000
118	A	464	ILE	0	-0.048	-0.019	44.073	0.003	0.003	0.000	0.000	0.000
119	A	465	TRP	0	0.011	0.022	37.205	-0.005	-0.005	0.000	0.000	0.000
120	A	466	ILE	0	-0.029	-0.023	41.638	0.002	0.002	0.000	0.000	0.000
121	A	467	GLU	-1	-0.776	-0.895	38.777	-0.019	-0.019	0.000	0.000	0.000
122	A	468	SER	0	-0.041	-0.029	41.337	0.001	0.001	0.000	0.000	0.000
123	A	469	ALA	0	0.015	0.020	43.177	0.000	0.000	0.000	0.000	0.000
124	A	470	LEU	0	0.035	0.005	46.149	0.001	0.001	0.000	0.000	0.000
125	A	471	LYS	1	0.902	0.975	44.240	0.029	0.029	0.000	0.000	0.000
126	A	472	GLU	-1	-0.889	-0.943	47.899	-0.017	-0.017	0.000	0.000	0.000
127	A	473	GLN	0	-0.023	-0.021	51.304	0.000	0.000	0.000	0.000	0.000
128	A	474	ALA	0	0.010	-0.004	49.282	0.001	0.001	0.000	0.000	0.000
129	A	475	GLN	0	0.009	0.001	50.109	0.000	0.000	0.000	0.000	0.000
130	A	476	ILE	0	-0.035	-0.008	52.763	0.001	0.001	0.000	0.000	0.000
131	A	477	GLN	0	-0.076	-0.028	53.588	0.000	0.000	0.000	0.000	0.000
132	A	478	GLY	0	0.032	0.018	55.302	0.002	0.002	0.000	0.000	0.000
133	A	479	PHE	0	-0.047	-0.028	49.600	0.000	0.000	0.000	0.000	0.000
134	A	480	THR	0	0.004	0.006	48.017	-0.002	-0.002	0.000	0.000	0.000
135	A	481	VAL	0	-0.046	-0.028	45.573	0.001	0.001	0.000	0.000	0.000
136	A	482	VAL	0	-0.019	0.006	42.092	-0.002	-0.002	0.000	0.000	0.000
137	A	483	GLU	-1	-0.760	-0.847	39.319	-0.031	-0.031	0.000	0.000	0.000
138	A	484	ALA	0	0.015	-0.008	35.487	0.001	0.001	0.000	0.000	0.000
139	A	485	SER	0	-0.009	-0.051	35.171	0.004	0.004	0.000	0.000	0.000
140	A	486	THR	0	-0.006	-0.042	36.127	0.000	0.000	0.000	0.000	0.000
141	A	487	VAL	0	-0.008	0.033	37.580	0.003	0.003	0.000	0.000	0.000
142	A	488	VAL	0	0.041	0.025	32.436	0.002	0.002	0.000	0.000	0.000
143	A	489	ALA	0	-0.023	-0.011	35.843	0.001	0.001	0.000	0.000	0.000
144	A	490	THR	0	-0.012	-0.025	37.726	0.001	0.001	0.000	0.000	0.000
145	A	491	HIS	0	0.042	0.043	36.089	-0.001	-0.001	0.000	0.000	0.000
146	A	492	LEU	0	0.039	0.022	34.451	0.002	0.002	0.000	0.000	0.000
147	A	493	ASN	0	-0.016	-0.034	37.303	-0.001	-0.001	0.000	0.000	0.000
148	A	494	HIS	0	0.008	0.015	40.862	-0.001	-0.001	0.000	0.000	0.000
149	A	495	LEU	0	0.010	0.006	35.649	0.002	0.002	0.000	0.000	0.000
150	A	496	ILE	0	-0.028	-0.025	36.817	0.002	0.002	0.000	0.000	0.000
151	A	497	GLY	0	0.028	0.016	39.987	0.001	0.001	0.000	0.000	0.000
152	A	498	GLN	0	-0.011	-0.004	40.918	0.000	0.000	0.000	0.000	0.000
153	A	499	PHE	0	0.001	-0.002	38.493	0.002	0.002	0.000	0.000	0.000
154	A	500	SER	0	0.003	-0.006	40.465	-0.002	-0.002	0.000	0.000	0.000
155	A	501	ALA	0	-0.011	0.005	42.637	-0.002	-0.002	0.000	0.000	0.000
156	A	502	GLU	-1	-0.840	-0.937	38.603	0.014	0.014	0.000	0.000	0.000
157	A	503	LEU	0	-0.028	-0.013	36.433	0.000	0.000	0.000	0.000	0.000
158	A	504	PHE	0	-0.011	0.015	38.593	-0.005	-0.005	0.000	0.000	0.000
159	A	505	GLY	0	0.060	0.030	38.645	0.005	0.005	0.000	0.000	0.000
160	A	506	ARG	1	0.926	0.933	39.074	-0.005	-0.005	0.000	0.000	0.000
161	A	507	GLN	0	0.020	0.018	35.272	0.002	0.002	0.000	0.000	0.000
162	A	508	GLU	-1	-0.842	-0.924	36.635	-0.018	-0.018	0.000	0.000	0.000
163	A	509	ALA	0	-0.009	-0.006	40.558	-0.001	-0.001	0.000	0.000	0.000
164	A	510	GLN	0	-0.030	-0.020	41.601	0.002	0.002	0.000	0.000	0.000
165	A	511	GLN	0	0.005	0.002	37.875	-0.002	-0.002	0.000	0.000	0.000
166	A	512	LEU	0	-0.024	-0.007	42.653	-0.002	-0.002	0.000	0.000	0.000
167	A	513	LEU	0	-0.002	0.006	45.865	0.000	0.000	0.000	0.000	0.000
168	A	514	ASP	-1	-0.818	-0.921	44.495	-0.029	-0.029	0.000	0.000	0.000
169	A	515	ARG	1	0.778	0.865	46.073	0.027	0.027	0.000	0.000	0.000
170	A	516	VAL	0	-0.001	0.007	47.777	0.000	0.000	0.000	0.000	0.000
171	A	517	SER	0	0.035	0.003	49.712	0.000	0.000	0.000	0.000	0.000
172	A	518	GLN	0	-0.102	-0.050	46.061	-0.002	-0.002	0.000	0.000	0.000
173	A	519	GLU	-1	-0.891	-0.925	51.293	-0.025	-0.025	0.000	0.000	0.000
174	A	520	MET	0	-0.069	-0.035	54.247	0.002	0.002	0.000	0.000	0.000
175	A	521	PRO	0	0.082	0.043	54.385	0.002	0.002	0.000	0.000	0.000
176	A	522	LYS	1	0.876	0.930	55.549	0.018	0.018	0.000	0.000	0.000
177	A	523	LEU	0	0.007	0.021	56.339	0.001	0.001	0.000	0.000	0.000
178	A	524	THR	0	-0.017	-0.025	51.899	0.001	0.001	0.000	0.000	0.000
179	A	525	GLU	-1	-0.938	-0.954	53.104	-0.019	-0.019	0.000	0.000	0.000
180	A	526	ASP	-1	-0.921	-0.955	53.914	-0.010	-0.010	0.000	0.000	0.000
181	A	527	LEU	0	0.004	0.021	54.650	0.002	0.002	0.000	0.000	0.000
182	A	528	VAL	0	-0.008	-0.004	49.266	0.002	0.002	0.000	0.000	0.000
183	A	529	PRO	0	-0.039	-0.042	48.427	-0.002	-0.002	0.000	0.000	0.000
184	A	530	GLY	0	-0.037	0.005	51.174	0.002	0.002	0.000	0.000	0.000
185	A	531	VAL	0	-0.003	0.000	54.904	0.001	0.001	0.000	0.000	0.000
186	A	532	VAL	0	-0.004	-0.003	51.855	0.002	0.002	0.000	0.000	0.000
187	A	533	THR	0	0.026	0.012	48.747	-0.002	-0.002	0.000	0.000	0.000
188	A	534	LEU	0	0.073	0.023	43.560	0.001	0.001	0.000	0.000	0.000
189	A	535	THR	0	0.000	-0.006	45.036	-0.001	-0.001	0.000	0.000	0.000
190	A	536	THR	0	0.033	0.029	46.583	0.002	0.002	0.000	0.000	0.000
191	A	537	LEU	0	0.027	0.028	48.671	0.000	0.000	0.000	0.000	0.000
192	A	538	HIS	0	-0.067	-0.041	42.304	0.001	0.001	0.000	0.000	0.000
193	A	539	LYS	1	0.873	0.929	45.861	-0.015	-0.015	0.000	0.000	0.000
194	A	540	VAL	0	0.021	0.008	47.596	0.001	0.001	0.000	0.000	0.000
195	A	541	LEU	0	0.014	0.003	47.769	0.000	0.000	0.000	0.000	0.000
196	A	542	GLN	0	0.006	0.006	42.088	0.002	0.002	0.000	0.000	0.000
197	A	543	ASN	0	-0.022	-0.023	46.704	0.003	0.003	0.000	0.000	0.000
198	A	544	LEU	0	-0.001	0.006	49.708	0.001	0.001	0.000	0.000	0.000
199	A	545	LEU	0	0.031	0.027	44.770	0.000	0.000	0.000	0.000	0.000
200	A	546	ALA	0	-0.032	-0.016	47.128	0.001	0.001	0.000	0.000	0.000
201	A	547	GLU	-1	-0.866	-0.892	48.021	0.012	0.012	0.000	0.000	0.000
202	A	548	LYS	1	0.863	0.944	45.282	-0.005	-0.005	0.000	0.000	0.000
203	A	549	VAL	0	0.031	0.035	50.910	-0.001	-0.001	0.000	0.000	0.000
204	A	550	PRO	0	-0.021	-0.013	50.907	0.000	0.000	0.000	0.000	0.000
205	A	551	ILE	0	-0.004	0.002	46.833	0.000	0.000	0.000	0.000	0.000
206	A	552	ARG	1	0.908	0.936	51.432	0.015	0.015	0.000	0.000	0.000
207	A	553	ASP	-1	-0.857	-0.880	52.662	-0.011	-0.011	0.000	0.000	0.000
208	A	554	MET	0	0.047	0.006	50.196	0.002	0.002	0.000	0.000	0.000
209	A	555	ARG	1	0.873	0.941	54.226	0.014	0.014	0.000	0.000	0.000
210	A	556	THR	0	-0.008	-0.027	57.760	0.001	0.001	0.000	0.000	0.000
211	A	557	ILE	0	-0.028	0.000	52.979	0.001	0.001	0.000	0.000	0.000
212	A	558	LEU	0	0.009	0.000	52.349	0.001	0.001	0.000	0.000	0.000
213	A	559	GLU	-1	-0.819	-0.902	56.352	-0.009	-0.009	0.000	0.000	0.000
214	A	560	THR	0	-0.014	-0.020	59.263	0.001	0.001	0.000	0.000	0.000
215	A	561	LEU	0	-0.037	-0.016	53.740	0.001	0.001	0.000	0.000	0.000
216	A	562	ALA	0	0.011	-0.001	57.999	0.001	0.001	0.000	0.000	0.000
217	A	563	GLU	-1	-0.892	-0.930	59.709	0.000	0.000	0.000	0.000	0.000
218	A	564	HIS	1	0.752	0.851	60.875	0.000	0.000	0.000	0.000	0.000
219	A	565	ALA	0	0.026	0.022	57.184	0.001	0.001	0.000	0.000	0.000
220	A	566	PRO	0	-0.034	-0.018	59.059	0.001	0.001	0.000	0.000	0.000
221	A	567	LEU	0	-0.063	-0.022	61.657	0.001	0.001	0.000	0.000	0.000
222	A	568	GLN	0	-0.026	-0.030	59.275	0.001	0.001	0.000	0.000	0.000
223	A	569	SER	0	0.041	0.016	55.558	-0.001	-0.001	0.000	0.000	0.000
224	A	570	ASP	-1	-0.764	-0.874	54.512	0.015	0.015	0.000	0.000	0.000
225	A	571	PRO	0	0.019	-0.002	50.436	-0.001	-0.001	0.000	0.000	0.000
226	A	572	HIS	0	-0.094	-0.039	51.863	0.000	0.000	0.000	0.000	0.000
227	A	573	GLU	-1	-0.867	-0.922	54.807	0.010	0.010	0.000	0.000	0.000
228	A	574	LEU	0	0.011	0.008	55.295	-0.001	-0.001	0.000	0.000	0.000
229	A	575	THR	0	-0.010	-0.018	53.428	-0.001	-0.001	0.000	0.000	0.000
230	A	576	ALA	0	-0.053	-0.022	55.717	-0.001	-0.001	0.000	0.000	0.000
231	A	577	VAL	0	0.009	-0.002	59.099	-0.001	-0.001	0.000	0.000	0.000
232	A	578	VAL	0	0.019	0.001	55.387	-0.001	-0.001	0.000	0.000	0.000
233	A	579	ARG	1	0.768	0.867	55.325	-0.007	-0.007	0.000	0.000	0.000
234	A	580	VAL	0	-0.002	0.008	59.099	-0.001	-0.001	0.000	0.000	0.000
235	A	581	ALA	0	0.005	0.019	60.883	-0.001	-0.001	0.000	0.000	0.000
236	A	582	LEU	0	0.004	-0.008	55.908	-0.001	-0.001	0.000	0.000	0.000
237	A	583	GLY	0	0.049	0.033	60.378	0.000	0.000	0.000	0.000	0.000
238	A	584	ARG	1	0.948	0.977	62.970	0.006	0.006	0.000	0.000	0.000
239	A	585	ALA	0	-0.005	0.002	58.860	0.000	0.000	0.000	0.000	0.000
240	A	586	ILE	0	0.032	0.010	57.860	0.000	0.000	0.000	0.000	0.000
241	A	587	THR	0	0.002	-0.008	59.996	0.001	0.001	0.000	0.000	0.000
242	A	588	GLN	0	-0.038	-0.014	62.210	0.000	0.000	0.000	0.000	0.000
243	A	589	GLN	0	-0.061	-0.031	54.025	-0.001	-0.001	0.000	0.000	0.000
244	A	590	TRP	0	-0.031	-0.026	54.397	0.000	0.000	0.000	0.000	0.000
245	A	591	PHE	0	0.012	0.018	60.514	0.001	0.001	0.000	0.000	0.000
246	A	592	PRO	0	0.050	0.041	61.485	-0.001	-0.001	0.000	0.000	0.000
247	A	593	GLY	0	0.000	0.003	64.197	0.000	0.000	0.000	0.000	0.000
248	A	594	ASN	0	-0.063	-0.055	67.440	0.000	0.000	0.000	0.000	0.000
249	A	595	GLU	-1	-0.865	-0.921	65.768	-0.001	-0.001	0.000	0.000	0.000
250	A	596	GLU	-1	-0.829	-0.904	70.542	0.001	0.001	0.000	0.000	0.000
251	A	597	VAL	0	-0.013	-0.006	66.786	0.000	0.000	0.000	0.000	0.000
252	A	598	GLN	0	-0.032	-0.022	67.433	0.001	0.001	0.000	0.000	0.000
253	A	599	VAL	0	-0.005	-0.001	65.079	0.000	0.000	0.000	0.000	0.000
254	A	600	ILE	0	0.033	0.012	61.727	0.001	0.001	0.000	0.000	0.000
255	A	601	GLY	0	0.030	0.006	65.778	-0.001	-0.001	0.000	0.000	0.000
256	A	602	LEU	0	-0.066	-0.041	65.274	0.001	0.001	0.000	0.000	0.000
257	A	603	ASP	-1	-0.791	-0.901	68.009	0.013	0.013	0.000	0.000	0.000
258	A	604	THR	0	0.035	0.010	70.675	0.000	0.000	0.000	0.000	0.000
259	A	605	ALA	0	-0.045	-0.026	73.191	0.000	0.000	0.000	0.000	0.000
260	A	606	LEU	0	-0.008	-0.005	65.979	0.001	0.001	0.000	0.000	0.000
261	A	607	GLU	-1	-0.865	-0.937	67.673	0.012	0.012	0.000	0.000	0.000
262	A	608	ARG	1	0.926	0.973	68.469	-0.013	-0.013	0.000	0.000	0.000
263	A	609	LEU	0	-0.023	-0.006	68.403	0.000	0.000	0.000	0.000	0.000
264	A	610	LEU	0	-0.008	-0.004	62.846	0.001	0.001	0.000	0.000	0.000
265	A	611	LEU	0	0.018	0.010	65.150	0.001	0.001	0.000	0.000	0.000
266	A	612	GLN	0	-0.020	-0.027	67.182	0.000	0.000	0.000	0.000	0.000
267	A	613	ALA	0	-0.007	-0.003	64.262	0.000	0.000	0.000	0.000	0.000
268	A	614	LEU	0	-0.022	-0.002	61.704	0.001	0.001	0.000	0.000	0.000
269	A	615	GLN	0	-0.030	-0.019	63.512	0.000	0.000	0.000	0.000	0.000
270	A	616	GLY	0	-0.037	-0.001	65.677	0.000	0.000	0.000	0.000	0.000
271	A	617	GLY	0	0.022	0.011	61.854	0.001	0.001	0.000	0.000	0.000
272	A	618	GLY	0	-0.012	0.004	58.000	-0.001	-0.001	0.000	0.000	0.000
273	A	619	GLY	0	-0.042	-0.033	56.775	0.002	0.002	0.000	0.000	0.000
274	A	620	LEU	0	-0.034	-0.014	55.574	-0.002	-0.002	0.000	0.000	0.000
275	A	621	GLU	-1	-0.906	-0.947	58.810	0.030	0.030	0.000	0.000	0.000
276	A	622	PRO	0	0.028	-0.009	57.544	-0.001	-0.001	0.000	0.000	0.000
277	A	623	GLY	0	0.024	0.037	59.559	-0.001	-0.001	0.000	0.000	0.000
278	A	624	LEU	0	-0.047	-0.041	61.789	-0.001	-0.001	0.000	0.000	0.000
279	A	625	ALA	0	0.023	0.008	57.068	-0.001	-0.001	0.000	0.000	0.000
280	A	626	ASP	-1	-0.821	-0.924	57.161	0.032	0.032	0.000	0.000	0.000
281	A	627	ARG	1	0.920	0.956	59.095	-0.026	-0.026	0.000	0.000	0.000
282	A	628	LEU	0	0.016	0.016	60.223	-0.001	-0.001	0.000	0.000	0.000
283	A	629	LEU	0	0.021	0.030	54.696	-0.001	-0.001	0.000	0.000	0.000
284	A	630	ALA	0	0.009	0.004	58.389	-0.001	-0.001	0.000	0.000	0.000
285	A	631	GLN	0	-0.083	-0.058	60.489	-0.002	-0.002	0.000	0.000	0.000
286	A	632	THR	0	0.009	-0.018	58.916	-0.001	-0.001	0.000	0.000	0.000
287	A	633	GLN	0	0.029	0.022	55.729	0.000	0.000	0.000	0.000	0.000
288	A	634	GLU	-1	-0.795	-0.855	59.276	0.015	0.015	0.000	0.000	0.000
289	A	635	ALA	0	-0.017	-0.013	62.810	-0.001	-0.001	0.000	0.000	0.000
290	A	636	LEU	0	0.030	0.010	57.345	-0.001	-0.001	0.000	0.000	0.000
291	A	637	SER	0	-0.004	-0.004	60.730	-0.001	-0.001	0.000	0.000	0.000
292	A	638	ARG	1	0.781	0.866	61.976	-0.014	-0.014	0.000	0.000	0.000
293	A	639	GLN	0	0.030	0.033	62.912	-0.001	-0.001	0.000	0.000	0.000
294	A	640	GLU	-1	-0.839	-0.912	57.495	0.008	0.008	0.000	0.000	0.000
295	A	641	MET	0	-0.080	-0.043	62.095	-0.001	-0.001	0.000	0.000	0.000
296	A	642	LEU	0	-0.070	-0.028	65.166	-0.001	-0.001	0.000	0.000	0.000
297	A	643	GLY	0	-0.009	0.009	63.227	-0.001	-0.001	0.000	0.000	0.000
298	A	644	ALA	0	-0.034	-0.005	63.746	-0.001	-0.001	0.000	0.000	0.000
299	A	645	PRO	0	0.042	0.020	60.595	0.001	0.001	0.000	0.000	0.000
300	A	646	PRO	0	0.032	0.013	56.757	0.001	0.001	0.000	0.000	0.000
301	A	647	VAL	0	-0.030	-0.012	59.006	0.001	0.001	0.000	0.000	0.000
302	A	648	LEU	0	-0.053	-0.019	60.380	0.000	0.000	0.000	0.000	0.000
303	A	649	LEU	0	0.007	0.018	62.254	0.000	0.000	0.000	0.000	0.000
304	A	650	VAL	0	-0.039	-0.032	62.446	0.001	0.001	0.000	0.000	0.000
305	A	651	ASN	0	0.018	-0.008	65.565	-0.001	-0.001	0.000	0.000	0.000
306	A	652	HIS	0	0.085	0.053	63.011	0.001	0.001	0.000	0.000	0.000
307	A	653	ALA	0	0.000	0.000	63.341	0.000	0.000	0.000	0.000	0.000
308	A	654	LEU	0	0.003	-0.001	62.687	0.001	0.001	0.000	0.000	0.000
309	A	655	ARG	1	0.817	0.910	55.971	-0.008	-0.008	0.000	0.000	0.000
310	A	656	PRO	0	0.021	0.010	57.298	0.001	0.001	0.000	0.000	0.000
311	A	657	LEU	0	-0.003	0.008	56.135	0.001	0.001	0.000	0.000	0.000
312	A	658	LEU	0	0.033	0.003	56.659	0.001	0.001	0.000	0.000	0.000
313	A	659	SER	0	-0.002	-0.023	55.084	0.001	0.001	0.000	0.000	0.000
314	A	660	ARG	1	0.856	0.919	51.684	-0.019	-0.019	0.000	0.000	0.000
315	A	661	PHE	0	-0.032	-0.002	52.093	0.002	0.002	0.000	0.000	0.000
316	A	662	LEU	0	0.040	0.017	53.845	0.002	0.002	0.000	0.000	0.000
317	A	663	ARG	1	0.874	0.930	49.911	-0.011	-0.011	0.000	0.000	0.000
318	A	664	ARG	1	0.849	0.941	48.494	-0.031	-0.031	0.000	0.000	0.000
319	A	665	SER	0	-0.054	-0.036	48.817	0.003	0.003	0.000	0.000	0.000
320	A	666	LEU	0	0.011	0.014	50.799	0.000	0.000	0.000	0.000	0.000
321	A	667	PRO	0	0.020	0.011	47.947	-0.002	-0.002	0.000	0.000	0.000
322	A	668	GLN	0	-0.040	-0.026	50.671	-0.001	-0.001	0.000	0.000	0.000
323	A	669	LEU	0	-0.030	-0.003	52.960	-0.001	-0.001	0.000	0.000	0.000
324	A	670	VAL	0	0.012	0.008	54.792	0.000	0.000	0.000	0.000	0.000
325	A	671	VAL	0	-0.012	-0.004	56.935	0.000	0.000	0.000	0.000	0.000
326	A	672	LEU	0	0.014	0.004	58.640	0.000	0.000	0.000	0.000	0.000
327	A	673	SER	0	0.013	-0.021	61.322	0.001	0.001	0.000	0.000	0.000
328	A	674	ASN	0	0.014	-0.010	63.835	0.000	0.000	0.000	0.000	0.000
329	A	675	LEU	0	-0.008	-0.007	65.762	0.000	0.000	0.000	0.000	0.000
330	A	676	GLU	-1	-0.764	-0.866	60.309	0.006	0.006	0.000	0.000	0.000
331	A	677	LEU	0	-0.040	-0.011	64.229	-0.001	-0.001	0.000	0.000	0.000
332	A	678	SER	0	-0.030	-0.027	66.374	0.000	0.000	0.000	0.000	0.000
333	A	679	ASP	-1	-0.898	-0.948	68.582	0.001	0.001	0.000	0.000	0.000
334	A	680	ASN	0	-0.078	-0.035	71.976	0.000	0.000	0.000	0.000	0.000
335	A	681	ARG	1	0.811	0.898	66.700	0.001	0.001	0.000	0.000	0.000
336	A	682	HIS	0	0.025	0.009	72.156	0.001	0.001	0.000	0.000	0.000
337	A	683	ILE	0	0.040	0.028	69.519	0.000	0.000	0.000	0.000	0.000
338	A	684	ARG	1	0.824	0.904	71.137	-0.003	-0.003	0.000	0.000	0.000
339	A	685	MET	0	-0.007	0.011	69.568	0.000	0.000	0.000	0.000	0.000
340	A	686	THR	0	-0.034	-0.039	68.077	0.000	0.000	0.000	0.000	0.000
341	A	687	ALA	0	0.005	0.019	66.616	0.000	0.000	0.000	0.000	0.000
342	A	688	THR	0	0.015	0.011	68.488	0.000	0.000	0.000	0.000	0.000
343	A	689	ILE	0	0.026	0.015	63.336	0.001	0.001	0.000	0.000	0.000
344	A	690	GLY	0	0.095	0.029	67.659	0.000	0.000	0.000	0.000	0.000
345	A	691	GLY	0	-0.040	-0.006	70.217	0.001	0.001	0.000	0.000	0.000
346	A	692	LYS	1	0.866	0.931	65.247	-0.018	-0.018	0.000	0.000	0.000

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