FMO DATABASE

FMODB ID: ZYZ2N

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4910973.855698
FMO2-HF: Nuclear repulsion	4778223.159419
FMO2-HF: Total energy	-132750.696279
FMO2-MP2: Total energy	-133140.875227

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.
-0.372	1.087	-0.01	-0.542	-0.908	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 : -0.034 / q_NPA : -0.035

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	-0.033	-0.022	3.809	0.349	1.808	-0.010	-0.542	-0.908
4	A	350	VAL	0	-0.022	0.002	5.435	0.315	0.315	0.000	0.000	0.000
5	A	351	GLU	-1	-0.887	-0.936	7.348	-0.699	-0.699	0.000	0.000	0.000
6	A	352	ALA	0	-0.007	-0.003	9.247	0.018	0.018	0.000	0.000	0.000
7	A	353	THR	0	-0.067	-0.045	10.972	0.090	0.090	0.000	0.000	0.000
8	A	354	TRP	0	0.057	-0.002	14.754	0.032	0.032	0.000	0.000	0.000
9	A	355	ASN	0	-0.098	-0.027	16.930	0.059	0.059	0.000	0.000	0.000
10	A	356	ASP	-1	-0.808	-0.903	12.756	-0.535	-0.535	0.000	0.000	0.000
11	A	357	VAL	0	-0.086	-0.038	15.376	0.049	0.049	0.000	0.000	0.000
12	A	358	GLN	0	-0.012	-0.004	17.161	-0.003	-0.003	0.000	0.000	0.000
13	A	359	LEU	0	-0.050	-0.026	20.435	0.029	0.029	0.000	0.000	0.000
14	A	360	GLU	-1	-0.862	-0.929	24.123	-0.010	-0.010	0.000	0.000	0.000
15	A	361	ASP	-1	-0.813	-0.890	25.400	-0.090	-0.090	0.000	0.000	0.000
16	A	362	SER	0	-0.055	-0.042	28.107	0.012	0.012	0.000	0.000	0.000
17	A	363	LEU	0	0.000	-0.009	31.238	0.009	0.009	0.000	0.000	0.000
18	A	364	GLY	0	0.033	0.025	27.890	-0.011	-0.011	0.000	0.000	0.000
19	A	365	MET	0	-0.059	-0.022	27.563	0.014	0.014	0.000	0.000	0.000
20	A	366	GLU	-1	-0.771	-0.836	23.133	-0.005	-0.005	0.000	0.000	0.000
21	A	367	VAL	0	-0.034	-0.033	24.313	0.014	0.014	0.000	0.000	0.000
22	A	368	GLY	0	0.090	0.062	23.593	-0.009	-0.009	0.000	0.000	0.000
23	A	369	TYR	0	0.111	0.003	21.458	-0.012	-0.012	0.000	0.000	0.000
24	A	370	ARG	1	0.866	0.933	23.390	0.038	0.038	0.000	0.000	0.000
25	A	371	LEU	0	-0.036	-0.011	26.611	-0.001	-0.001	0.000	0.000	0.000
26	A	372	ILE	0	0.025	0.028	21.163	0.001	0.001	0.000	0.000	0.000
27	A	373	PRO	0	-0.004	-0.003	25.540	-0.004	-0.004	0.000	0.000	0.000
28	A	374	MET	0	-0.029	-0.009	28.004	0.001	0.001	0.000	0.000	0.000
29	A	375	VAL	0	-0.038	0.017	26.284	0.003	0.003	0.000	0.000	0.000
30	A	376	ASP	-1	-0.786	-0.885	25.026	-0.187	-0.187	0.000	0.000	0.000
31	A	377	PHE	0	0.006	-0.007	21.473	0.011	0.011	0.000	0.000	0.000
32	A	378	GLN	0	-0.117	-0.059	23.884	-0.006	-0.006	0.000	0.000	0.000
33	A	379	GLN	0	-0.079	-0.021	27.818	0.006	0.006	0.000	0.000	0.000
34	A	380	ASP	-1	-0.849	-0.939	30.137	-0.087	-0.087	0.000	0.000	0.000
35	A	381	GLY	0	0.034	-0.003	31.225	0.003	0.003	0.000	0.000	0.000
36	A	382	GLU	-1	-0.797	-0.879	31.900	-0.052	-0.052	0.000	0.000	0.000
37	A	383	LEU	0	0.005	-0.018	31.840	0.006	0.006	0.000	0.000	0.000
38	A	384	LEU	0	-0.015	0.024	29.266	0.007	0.007	0.000	0.000	0.000
39	A	385	GLY	0	0.016	0.003	33.485	0.003	0.003	0.000	0.000	0.000
40	A	386	ARG	1	0.814	0.894	37.031	0.053	0.053	0.000	0.000	0.000
41	A	387	ILE	0	0.063	0.029	32.896	0.005	0.005	0.000	0.000	0.000
42	A	388	ARG	1	0.892	0.959	33.804	0.091	0.091	0.000	0.000	0.000
43	A	389	SER	0	-0.050	-0.030	38.237	0.003	0.003	0.000	0.000	0.000
44	A	390	ILE	0	-0.038	-0.016	38.969	0.003	0.003	0.000	0.000	0.000
45	A	391	ARG	1	0.882	0.947	35.808	0.062	0.062	0.000	0.000	0.000
46	A	392	LYS	1	0.961	0.975	40.484	0.059	0.059	0.000	0.000	0.000
47	A	393	LYS	1	0.988	0.991	43.385	0.036	0.036	0.000	0.000	0.000
48	A	394	PHE	0	0.051	0.035	42.893	0.003	0.003	0.000	0.000	0.000
49	A	395	ALA	0	-0.020	-0.015	43.471	0.002	0.002	0.000	0.000	0.000
50	A	396	GLN	0	-0.086	-0.024	45.340	-0.001	-0.001	0.000	0.000	0.000
51	A	397	ASP	-1	-0.894	-0.945	48.307	-0.023	-0.023	0.000	0.000	0.000
52	A	398	MET	0	-0.043	-0.030	46.487	0.003	0.003	0.000	0.000	0.000
53	A	399	GLY	0	-0.008	-0.001	48.064	0.002	0.002	0.000	0.000	0.000
54	A	400	PHE	0	-0.005	-0.015	40.837	0.000	0.000	0.000	0.000	0.000
55	A	401	LEU	0	-0.019	0.001	39.210	0.000	0.000	0.000	0.000	0.000
56	A	402	PRO	0	0.024	0.025	38.264	0.000	0.000	0.000	0.000	0.000
57	A	403	PRO	0	0.075	0.040	33.878	-0.006	-0.006	0.000	0.000	0.000
58	A	404	VAL	0	-0.036	-0.036	30.707	0.002	0.002	0.000	0.000	0.000
59	A	405	VAL	0	-0.006	-0.001	30.400	0.004	0.004	0.000	0.000	0.000
60	A	406	HIS	0	0.005	0.007	25.883	-0.017	-0.017	0.000	0.000	0.000
61	A	407	ILE	0	-0.059	-0.033	25.753	0.012	0.012	0.000	0.000	0.000
62	A	408	ARG	1	0.882	0.931	20.411	0.087	0.087	0.000	0.000	0.000
63	A	409	ASP	-1	-0.926	-0.954	18.702	-0.182	-0.182	0.000	0.000	0.000
64	A	410	ASN	0	0.002	-0.022	19.351	-0.005	-0.005	0.000	0.000	0.000
65	A	411	MET	0	-0.015	-0.021	16.848	0.011	0.011	0.000	0.000	0.000
66	A	412	ASP	-1	-0.921	-0.923	17.996	0.128	0.128	0.000	0.000	0.000
67	A	413	LEU	0	-0.087	-0.032	20.604	0.017	0.017	0.000	0.000	0.000
68	A	414	GLN	0	0.031	0.006	23.877	-0.016	-0.016	0.000	0.000	0.000
69	A	415	PRO	0	0.014	-0.002	25.091	-0.013	-0.013	0.000	0.000	0.000
70	A	416	ALA	0	-0.026	-0.031	26.188	-0.013	-0.013	0.000	0.000	0.000
71	A	417	ARG	1	0.847	0.915	28.172	-0.020	-0.020	0.000	0.000	0.000
72	A	418	TYR	0	-0.017	-0.027	27.884	-0.011	-0.011	0.000	0.000	0.000
73	A	419	ARG	1	0.798	0.851	24.450	-0.022	-0.022	0.000	0.000	0.000
74	A	420	ILE	0	-0.008	-0.010	29.228	-0.012	-0.012	0.000	0.000	0.000
75	A	421	LEU	0	-0.007	-0.014	26.356	0.009	0.009	0.000	0.000	0.000
76	A	422	MET	0	0.021	0.004	30.251	-0.011	-0.011	0.000	0.000	0.000
77	A	423	LYS	1	0.831	0.897	29.967	0.009	0.009	0.000	0.000	0.000
78	A	424	GLY	0	0.062	0.056	26.766	0.008	0.008	0.000	0.000	0.000
79	A	425	VAL	0	-0.048	-0.023	27.271	0.010	0.010	0.000	0.000	0.000
80	A	426	GLU	-1	-0.846	-0.891	29.369	0.029	0.029	0.000	0.000	0.000
81	A	427	ILE	0	-0.042	-0.023	30.908	0.004	0.004	0.000	0.000	0.000
82	A	428	GLY	0	-0.005	-0.006	33.068	-0.001	-0.001	0.000	0.000	0.000
83	A	429	SER	0	-0.017	-0.032	31.214	-0.002	-0.002	0.000	0.000	0.000
84	A	430	GLY	0	0.001	0.015	32.653	0.004	0.004	0.000	0.000	0.000
85	A	431	ASP	-1	-0.818	-0.878	32.309	0.010	0.010	0.000	0.000	0.000
86	A	432	ALA	0	0.029	-0.006	32.889	-0.001	-0.001	0.000	0.000	0.000
87	A	433	TYR	0	-0.065	-0.049	32.673	-0.008	-0.008	0.000	0.000	0.000
88	A	434	PRO	0	0.039	0.011	30.902	0.001	0.001	0.000	0.000	0.000
89	A	435	GLY	0	-0.048	-0.013	34.142	0.000	0.000	0.000	0.000	0.000
90	A	436	ARG	1	0.741	0.864	36.333	0.016	0.016	0.000	0.000	0.000
91	A	437	TRP	0	0.057	0.018	38.819	-0.004	-0.004	0.000	0.000	0.000
92	A	438	LEU	0	0.000	0.002	41.031	0.003	0.003	0.000	0.000	0.000
93	A	439	ALA	0	-0.022	-0.015	42.804	-0.002	-0.002	0.000	0.000	0.000
94	A	440	ILE	0	0.059	0.025	46.146	0.003	0.003	0.000	0.000	0.000
95	A	441	ASN	0	0.022	0.002	47.869	-0.002	-0.002	0.000	0.000	0.000
96	A	442	PRO	0	-0.019	-0.013	51.410	0.001	0.001	0.000	0.000	0.000
97	A	443	GLY	0	0.006	0.012	53.208	0.001	0.001	0.000	0.000	0.000
98	A	444	THR	0	-0.056	-0.036	55.728	0.000	0.000	0.000	0.000	0.000
99	A	445	ALA	0	-0.015	0.021	54.765	0.001	0.001	0.000	0.000	0.000
100	A	446	ALA	0	0.043	0.038	56.560	0.001	0.001	0.000	0.000	0.000
101	A	447	GLY	0	0.008	0.007	56.111	-0.001	-0.001	0.000	0.000	0.000
102	A	448	THR	0	-0.039	-0.029	51.120	0.001	0.001	0.000	0.000	0.000
103	A	449	LEU	0	0.001	0.009	48.746	-0.001	-0.001	0.000	0.000	0.000
104	A	450	PRO	0	-0.009	-0.030	46.676	0.002	0.002	0.000	0.000	0.000
105	A	451	GLY	0	0.065	0.023	43.065	0.002	0.002	0.000	0.000	0.000
106	A	452	GLU	-1	-0.838	-0.874	37.609	0.005	0.005	0.000	0.000	0.000
107	A	453	LYS	1	0.863	0.937	42.030	-0.011	-0.011	0.000	0.000	0.000
108	A	454	THR	0	-0.027	-0.021	39.735	0.003	0.003	0.000	0.000	0.000
109	A	455	VAL	0	0.032	0.023	42.108	0.000	0.000	0.000	0.000	0.000
110	A	456	ASP	-1	-0.837	-0.930	42.033	-0.006	-0.006	0.000	0.000	0.000
111	A	457	PRO	0	-0.029	-0.027	38.773	0.002	0.002	0.000	0.000	0.000
112	A	458	ALA	0	-0.056	-0.020	40.907	0.002	0.002	0.000	0.000	0.000
113	A	459	PHE	0	-0.053	-0.019	43.075	0.002	0.002	0.000	0.000	0.000
114	A	460	GLY	0	0.018	0.019	45.148	0.002	0.002	0.000	0.000	0.000
115	A	461	LEU	0	-0.036	-0.007	46.137	0.002	0.002	0.000	0.000	0.000
116	A	462	ASP	-1	-0.885	-0.927	46.637	0.010	0.010	0.000	0.000	0.000
117	A	463	ALA	0	0.015	-0.024	44.669	-0.003	-0.003	0.000	0.000	0.000
118	A	464	ILE	0	-0.072	-0.039	44.557	0.003	0.003	0.000	0.000	0.000
119	A	465	TRP	0	0.027	0.035	37.546	-0.006	-0.006	0.000	0.000	0.000
120	A	466	ILE	0	-0.023	-0.013	42.121	0.003	0.003	0.000	0.000	0.000
121	A	467	GLU	-1	-0.816	-0.919	39.254	-0.021	-0.021	0.000	0.000	0.000
122	A	468	SER	0	-0.019	-0.020	41.537	0.001	0.001	0.000	0.000	0.000
123	A	469	ALA	0	0.029	0.018	43.360	0.000	0.000	0.000	0.000	0.000
124	A	470	LEU	0	0.026	0.016	46.619	0.000	0.000	0.000	0.000	0.000
125	A	471	LYS	1	0.897	0.966	44.558	0.033	0.033	0.000	0.000	0.000
126	A	472	GLU	-1	-0.878	-0.950	48.078	-0.019	-0.019	0.000	0.000	0.000
127	A	473	GLN	0	-0.006	-0.008	51.738	0.000	0.000	0.000	0.000	0.000
128	A	474	ALA	0	0.021	0.007	49.422	0.001	0.001	0.000	0.000	0.000
129	A	475	GLN	0	0.013	0.006	50.463	0.000	0.000	0.000	0.000	0.000
130	A	476	ILE	0	-0.050	-0.012	53.123	0.001	0.001	0.000	0.000	0.000
131	A	477	GLN	0	-0.089	-0.054	54.221	0.000	0.000	0.000	0.000	0.000
132	A	478	GLY	0	0.027	0.001	55.627	0.002	0.002	0.000	0.000	0.000
133	A	479	PHE	0	-0.037	-0.020	50.037	0.000	0.000	0.000	0.000	0.000
134	A	480	THR	0	-0.005	0.006	48.240	-0.002	-0.002	0.000	0.000	0.000
135	A	481	VAL	0	-0.041	-0.024	45.754	0.001	0.001	0.000	0.000	0.000
136	A	482	VAL	0	-0.002	0.013	42.495	-0.002	-0.002	0.000	0.000	0.000
137	A	483	GLU	-1	-0.762	-0.849	39.620	-0.037	-0.037	0.000	0.000	0.000
138	A	484	ALA	0	0.035	0.002	35.475	0.001	0.001	0.000	0.000	0.000
139	A	485	SER	0	-0.026	-0.056	35.387	0.003	0.003	0.000	0.000	0.000
140	A	486	THR	0	-0.015	-0.043	36.320	-0.001	-0.001	0.000	0.000	0.000
141	A	487	VAL	0	-0.009	0.030	37.929	0.002	0.002	0.000	0.000	0.000
142	A	488	VAL	0	0.065	0.033	32.971	0.002	0.002	0.000	0.000	0.000
143	A	489	ALA	0	-0.029	-0.006	36.371	0.001	0.001	0.000	0.000	0.000
144	A	490	THR	0	-0.017	-0.023	38.102	0.002	0.002	0.000	0.000	0.000
145	A	491	HIS	0	0.033	0.040	36.235	-0.001	-0.001	0.000	0.000	0.000
146	A	492	LEU	0	0.036	0.011	34.448	0.002	0.002	0.000	0.000	0.000
147	A	493	ASN	0	-0.035	-0.040	37.312	-0.001	-0.001	0.000	0.000	0.000
148	A	494	HIS	0	0.003	0.010	40.761	-0.001	-0.001	0.000	0.000	0.000
149	A	495	LEU	0	0.024	0.009	35.809	0.002	0.002	0.000	0.000	0.000
150	A	496	ILE	0	-0.036	-0.019	36.884	0.001	0.001	0.000	0.000	0.000
151	A	497	GLY	0	0.039	0.016	39.942	0.001	0.001	0.000	0.000	0.000
152	A	498	GLN	0	-0.051	-0.015	41.106	0.000	0.000	0.000	0.000	0.000
153	A	499	PHE	0	0.005	0.003	38.528	0.003	0.003	0.000	0.000	0.000
154	A	500	SER	0	0.003	0.010	40.641	-0.002	-0.002	0.000	0.000	0.000
155	A	501	ALA	0	-0.003	-0.005	42.488	-0.002	-0.002	0.000	0.000	0.000
156	A	502	GLU	-1	-0.828	-0.933	38.713	0.006	0.006	0.000	0.000	0.000
157	A	503	LEU	0	-0.057	-0.028	36.464	-0.002	-0.002	0.000	0.000	0.000
158	A	504	PHE	0	-0.001	0.023	38.644	-0.005	-0.005	0.000	0.000	0.000
159	A	505	GLY	0	0.058	0.031	38.834	0.005	0.005	0.000	0.000	0.000
160	A	506	ARG	1	0.917	0.936	39.221	0.006	0.006	0.000	0.000	0.000
161	A	507	GLN	0	0.029	0.008	35.474	0.002	0.002	0.000	0.000	0.000
162	A	508	GLU	-1	-0.831	-0.914	37.027	-0.033	-0.033	0.000	0.000	0.000
163	A	509	ALA	0	-0.010	-0.002	40.889	0.000	0.000	0.000	0.000	0.000
164	A	510	GLN	0	-0.020	-0.015	41.573	0.002	0.002	0.000	0.000	0.000
165	A	511	GLN	0	0.003	0.009	38.009	-0.003	-0.003	0.000	0.000	0.000
166	A	512	LEU	0	-0.042	-0.010	42.856	-0.002	-0.002	0.000	0.000	0.000
167	A	513	LEU	0	-0.008	-0.012	46.016	0.000	0.000	0.000	0.000	0.000
168	A	514	ASP	-1	-0.841	-0.925	44.581	-0.039	-0.039	0.000	0.000	0.000
169	A	515	ARG	1	0.787	0.858	46.154	0.035	0.035	0.000	0.000	0.000
170	A	516	VAL	0	-0.021	-0.013	47.826	0.000	0.000	0.000	0.000	0.000
171	A	517	SER	0	0.079	0.016	49.907	0.001	0.001	0.000	0.000	0.000
172	A	518	GLN	0	-0.109	-0.044	46.534	0.000	0.000	0.000	0.000	0.000
173	A	519	GLU	-1	-0.885	-0.927	51.510	-0.031	-0.031	0.000	0.000	0.000
174	A	520	MET	0	-0.103	-0.042	54.484	0.002	0.002	0.000	0.000	0.000
175	A	521	PRO	0	0.021	0.010	54.709	0.001	0.001	0.000	0.000	0.000
176	A	522	LYS	1	0.894	0.942	55.767	0.024	0.024	0.000	0.000	0.000
177	A	523	LEU	0	0.016	0.016	56.715	0.000	0.000	0.000	0.000	0.000
178	A	524	THR	0	0.035	0.038	51.809	0.001	0.001	0.000	0.000	0.000
179	A	525	GLU	-1	-0.908	-0.964	52.647	-0.026	-0.026	0.000	0.000	0.000
180	A	526	ASP	-1	-0.952	-0.943	53.845	-0.016	-0.016	0.000	0.000	0.000
181	A	527	LEU	0	-0.011	0.010	54.481	0.002	0.002	0.000	0.000	0.000
182	A	528	VAL	0	-0.039	-0.010	49.213	0.002	0.002	0.000	0.000	0.000
183	A	529	PRO	0	-0.044	-0.049	48.450	-0.002	-0.002	0.000	0.000	0.000
184	A	530	GLY	0	-0.028	0.001	51.137	0.002	0.002	0.000	0.000	0.000
185	A	531	VAL	0	0.033	0.025	54.902	0.002	0.002	0.000	0.000	0.000
186	A	532	VAL	0	-0.027	-0.026	52.061	0.002	0.002	0.000	0.000	0.000
187	A	533	THR	0	0.027	0.021	48.776	-0.002	-0.002	0.000	0.000	0.000
188	A	534	LEU	0	0.066	0.018	43.437	0.001	0.001	0.000	0.000	0.000
189	A	535	THR	0	0.013	0.002	45.406	-0.001	-0.001	0.000	0.000	0.000
190	A	536	THR	0	0.054	0.027	46.694	0.001	0.001	0.000	0.000	0.000
191	A	537	LEU	0	0.019	0.026	48.387	0.001	0.001	0.000	0.000	0.000
192	A	538	HIS	0	-0.063	-0.050	42.486	0.001	0.001	0.000	0.000	0.000
193	A	539	LYS	1	0.880	0.939	46.257	-0.007	-0.007	0.000	0.000	0.000
194	A	540	VAL	0	0.015	0.009	47.960	0.001	0.001	0.000	0.000	0.000
195	A	541	LEU	0	0.031	0.003	47.907	0.000	0.000	0.000	0.000	0.000
196	A	542	GLN	0	-0.004	0.014	42.397	0.002	0.002	0.000	0.000	0.000
197	A	543	ASN	0	-0.031	-0.032	47.050	0.002	0.002	0.000	0.000	0.000
198	A	544	LEU	0	0.010	0.010	50.023	0.001	0.001	0.000	0.000	0.000
199	A	545	LEU	0	0.022	0.024	45.091	0.000	0.000	0.000	0.000	0.000
200	A	546	ALA	0	-0.042	-0.021	47.242	0.001	0.001	0.000	0.000	0.000
201	A	547	GLU	-1	-0.924	-0.947	48.187	0.006	0.006	0.000	0.000	0.000
202	A	548	LYS	1	0.880	0.919	45.722	0.002	0.002	0.000	0.000	0.000
203	A	549	VAL	0	0.013	0.025	51.130	-0.001	-0.001	0.000	0.000	0.000
204	A	550	PRO	0	-0.010	-0.002	51.285	-0.001	-0.001	0.000	0.000	0.000
205	A	551	ILE	0	0.018	0.005	47.268	0.001	0.001	0.000	0.000	0.000
206	A	552	ARG	1	0.901	0.932	51.382	0.022	0.022	0.000	0.000	0.000
207	A	553	ASP	-1	-0.877	-0.896	52.827	-0.017	-0.017	0.000	0.000	0.000
208	A	554	MET	0	0.050	0.010	50.357	0.002	0.002	0.000	0.000	0.000
209	A	555	ARG	1	0.916	0.956	54.647	0.019	0.019	0.000	0.000	0.000
210	A	556	THR	0	-0.003	-0.021	58.010	0.001	0.001	0.000	0.000	0.000
211	A	557	ILE	0	-0.022	0.002	53.417	0.001	0.001	0.000	0.000	0.000
212	A	558	LEU	0	-0.010	-0.024	52.655	0.001	0.001	0.000	0.000	0.000
213	A	559	GLU	-1	-0.816	-0.891	56.709	-0.014	-0.014	0.000	0.000	0.000
214	A	560	THR	0	0.004	-0.011	59.424	0.001	0.001	0.000	0.000	0.000
215	A	561	LEU	0	-0.051	-0.021	54.147	0.001	0.001	0.000	0.000	0.000
216	A	562	ALA	0	0.025	0.009	58.435	0.001	0.001	0.000	0.000	0.000
217	A	563	GLU	-1	-0.918	-0.938	59.963	-0.005	-0.005	0.000	0.000	0.000
218	A	564	HIS	1	0.781	0.865	61.144	0.005	0.005	0.000	0.000	0.000
219	A	565	ALA	0	-0.007	0.004	57.471	0.001	0.001	0.000	0.000	0.000
220	A	566	PRO	0	-0.026	-0.014	59.241	0.001	0.001	0.000	0.000	0.000
221	A	567	LEU	0	-0.046	-0.014	61.628	0.001	0.001	0.000	0.000	0.000
222	A	568	GLN	0	0.006	-0.004	59.532	0.001	0.001	0.000	0.000	0.000
223	A	569	SER	0	0.054	0.029	55.732	-0.001	-0.001	0.000	0.000	0.000
224	A	570	ASP	-1	-0.781	-0.896	55.014	0.009	0.009	0.000	0.000	0.000
225	A	571	PRO	0	0.001	-0.010	51.067	-0.001	-0.001	0.000	0.000	0.000
226	A	572	HIS	0	-0.111	-0.045	51.808	0.000	0.000	0.000	0.000	0.000
227	A	573	GLU	-1	-0.901	-0.943	55.111	0.006	0.006	0.000	0.000	0.000
228	A	574	LEU	0	-0.010	-0.008	55.446	-0.001	-0.001	0.000	0.000	0.000
229	A	575	THR	0	-0.029	-0.023	53.849	-0.001	-0.001	0.000	0.000	0.000
230	A	576	ALA	0	-0.017	-0.006	56.085	-0.001	-0.001	0.000	0.000	0.000
231	A	577	VAL	0	-0.007	-0.004	59.425	-0.001	-0.001	0.000	0.000	0.000
232	A	578	VAL	0	0.019	-0.006	55.814	-0.001	-0.001	0.000	0.000	0.000
233	A	579	ARG	1	0.780	0.879	55.571	-0.002	-0.002	0.000	0.000	0.000
234	A	580	VAL	0	0.017	0.029	59.369	-0.001	-0.001	0.000	0.000	0.000
235	A	581	ALA	0	-0.016	0.011	60.986	-0.001	-0.001	0.000	0.000	0.000
236	A	582	LEU	0	0.020	-0.010	56.226	-0.001	-0.001	0.000	0.000	0.000
237	A	583	GLY	0	0.024	0.014	60.704	0.000	0.000	0.000	0.000	0.000
238	A	584	ARG	1	0.932	0.969	63.119	0.010	0.010	0.000	0.000	0.000
239	A	585	ALA	0	-0.001	0.001	58.853	0.000	0.000	0.000	0.000	0.000
240	A	586	ILE	0	0.028	0.007	57.813	0.000	0.000	0.000	0.000	0.000
241	A	587	THR	0	-0.012	-0.015	59.916	0.001	0.001	0.000	0.000	0.000
242	A	588	GLN	0	-0.020	-0.010	62.270	0.000	0.000	0.000	0.000	0.000
243	A	589	GLN	0	-0.053	-0.015	54.062	0.000	0.000	0.000	0.000	0.000
244	A	590	TRP	0	-0.020	-0.022	54.443	0.000	0.000	0.000	0.000	0.000
245	A	591	PHE	0	-0.017	0.007	60.486	0.001	0.001	0.000	0.000	0.000
246	A	592	PRO	0	0.034	0.029	61.311	0.000	0.000	0.000	0.000	0.000
247	A	593	GLY	0	0.025	0.015	64.100	0.000	0.000	0.000	0.000	0.000
248	A	594	ASN	0	-0.092	-0.066	67.534	0.000	0.000	0.000	0.000	0.000
249	A	595	GLU	-1	-0.867	-0.932	65.998	-0.004	-0.004	0.000	0.000	0.000
250	A	596	GLU	-1	-0.849	-0.909	70.687	-0.001	-0.001	0.000	0.000	0.000
251	A	597	VAL	0	-0.009	-0.008	66.862	0.000	0.000	0.000	0.000	0.000
252	A	598	GLN	0	-0.055	-0.033	67.644	0.001	0.001	0.000	0.000	0.000
253	A	599	VAL	0	0.011	0.008	64.973	0.000	0.000	0.000	0.000	0.000
254	A	600	ILE	0	0.026	0.009	62.118	0.001	0.001	0.000	0.000	0.000
255	A	601	GLY	0	-0.001	-0.025	66.127	0.000	0.000	0.000	0.000	0.000
256	A	602	LEU	0	-0.018	-0.003	65.502	0.001	0.001	0.000	0.000	0.000
257	A	603	ASP	-1	-0.785	-0.907	67.835	0.011	0.011	0.000	0.000	0.000
258	A	604	THR	0	0.031	0.003	70.620	0.000	0.000	0.000	0.000	0.000
259	A	605	ALA	0	-0.041	-0.032	73.386	0.000	0.000	0.000	0.000	0.000
260	A	606	LEU	0	-0.011	-0.007	66.045	0.001	0.001	0.000	0.000	0.000
261	A	607	GLU	-1	-0.865	-0.934	68.025	0.009	0.009	0.000	0.000	0.000
262	A	608	ARG	1	0.945	0.987	69.106	-0.011	-0.011	0.000	0.000	0.000
263	A	609	LEU	0	-0.035	-0.010	68.475	0.000	0.000	0.000	0.000	0.000
264	A	610	LEU	0	-0.026	-0.020	63.099	0.001	0.001	0.000	0.000	0.000
265	A	611	LEU	0	0.027	0.010	65.828	0.000	0.000	0.000	0.000	0.000
266	A	612	GLN	0	-0.031	-0.019	67.644	0.000	0.000	0.000	0.000	0.000
267	A	613	ALA	0	-0.012	-0.010	64.742	0.000	0.000	0.000	0.000	0.000
268	A	614	LEU	0	-0.029	0.007	62.199	0.001	0.001	0.000	0.000	0.000
269	A	615	GLN	0	-0.048	-0.022	63.532	0.000	0.000	0.000	0.000	0.000
270	A	616	GLY	0	-0.021	-0.011	65.068	0.000	0.000	0.000	0.000	0.000
271	A	617	GLY	0	0.032	0.026	62.026	0.001	0.001	0.000	0.000	0.000
272	A	618	GLY	0	0.049	0.046	58.728	0.000	0.000	0.000	0.000	0.000
273	A	619	GLY	0	-0.076	-0.055	57.544	0.001	0.001	0.000	0.000	0.000
274	A	620	LEU	0	-0.019	-0.017	55.582	-0.001	-0.001	0.000	0.000	0.000
275	A	621	GLU	-1	-0.920	-0.956	58.966	0.026	0.026	0.000	0.000	0.000
276	A	622	PRO	0	0.028	-0.008	58.024	-0.001	-0.001	0.000	0.000	0.000
277	A	623	GLY	0	0.031	0.049	60.091	-0.001	-0.001	0.000	0.000	0.000
278	A	624	LEU	0	-0.026	-0.048	62.160	-0.001	-0.001	0.000	0.000	0.000
279	A	625	ALA	0	0.004	0.002	57.265	-0.001	-0.001	0.000	0.000	0.000
280	A	626	ASP	-1	-0.844	-0.938	57.007	0.028	0.028	0.000	0.000	0.000
281	A	627	ARG	1	0.909	0.962	59.182	-0.023	-0.023	0.000	0.000	0.000
282	A	628	LEU	0	0.017	0.013	60.250	-0.001	-0.001	0.000	0.000	0.000
283	A	629	LEU	0	0.039	0.025	54.899	-0.001	-0.001	0.000	0.000	0.000
284	A	630	ALA	0	0.005	0.021	58.382	-0.001	-0.001	0.000	0.000	0.000
285	A	631	GLN	0	-0.034	-0.032	60.479	-0.001	-0.001	0.000	0.000	0.000
286	A	632	THR	0	0.004	-0.014	59.476	-0.001	-0.001	0.000	0.000	0.000
287	A	633	GLN	0	0.030	0.026	55.759	0.000	0.000	0.000	0.000	0.000
288	A	634	GLU	-1	-0.798	-0.881	59.465	0.013	0.013	0.000	0.000	0.000
289	A	635	ALA	0	-0.041	-0.026	62.837	-0.001	-0.001	0.000	0.000	0.000
290	A	636	LEU	0	0.016	0.006	57.799	-0.001	-0.001	0.000	0.000	0.000
291	A	637	SER	0	0.063	0.039	60.951	-0.001	-0.001	0.000	0.000	0.000
292	A	638	ARG	1	0.793	0.891	62.150	-0.011	-0.011	0.000	0.000	0.000
293	A	639	GLN	0	0.018	-0.007	63.028	-0.001	-0.001	0.000	0.000	0.000
294	A	640	GLU	-1	-0.881	-0.937	57.597	0.004	0.004	0.000	0.000	0.000
295	A	641	MET	0	-0.106	-0.062	62.126	0.000	0.000	0.000	0.000	0.000
296	A	642	LEU	0	-0.085	-0.039	65.049	-0.001	-0.001	0.000	0.000	0.000
297	A	643	GLY	0	0.015	0.021	63.544	-0.001	-0.001	0.000	0.000	0.000
298	A	644	ALA	0	-0.053	-0.009	64.018	-0.001	-0.001	0.000	0.000	0.000
299	A	645	PRO	0	0.044	0.020	60.737	0.001	0.001	0.000	0.000	0.000
300	A	646	PRO	0	0.031	0.030	57.159	0.001	0.001	0.000	0.000	0.000
301	A	647	VAL	0	-0.043	-0.044	59.203	0.001	0.001	0.000	0.000	0.000
302	A	648	LEU	0	-0.031	-0.008	60.590	0.001	0.001	0.000	0.000	0.000
303	A	649	LEU	0	-0.027	0.003	62.504	0.000	0.000	0.000	0.000	0.000
304	A	650	VAL	0	-0.033	-0.028	62.943	0.001	0.001	0.000	0.000	0.000
305	A	651	ASN	0	-0.008	-0.023	65.952	-0.001	-0.001	0.000	0.000	0.000
306	A	652	HIS	0	0.090	0.052	63.434	0.001	0.001	0.000	0.000	0.000
307	A	653	ALA	0	0.000	-0.004	63.665	0.000	0.000	0.000	0.000	0.000
308	A	654	LEU	0	-0.021	-0.003	63.217	0.001	0.001	0.000	0.000	0.000
309	A	655	ARG	1	0.847	0.913	56.068	-0.003	-0.003	0.000	0.000	0.000
310	A	656	PRO	0	0.046	0.025	57.536	0.001	0.001	0.000	0.000	0.000
311	A	657	LEU	0	0.003	-0.009	56.492	0.001	0.001	0.000	0.000	0.000
312	A	658	LEU	0	0.023	0.009	57.223	0.001	0.001	0.000	0.000	0.000
313	A	659	SER	0	0.005	0.011	55.356	0.001	0.001	0.000	0.000	0.000
314	A	660	ARG	1	0.905	0.947	52.059	-0.013	-0.013	0.000	0.000	0.000
315	A	661	PHE	0	-0.022	0.001	52.312	0.002	0.002	0.000	0.000	0.000
316	A	662	LEU	0	0.031	0.004	53.803	0.002	0.002	0.000	0.000	0.000
317	A	663	ARG	1	0.938	0.992	49.985	-0.006	-0.006	0.000	0.000	0.000
318	A	664	ARG	1	0.843	0.965	48.597	-0.026	-0.026	0.000	0.000	0.000
319	A	665	SER	0	-0.073	-0.080	49.265	0.003	0.003	0.000	0.000	0.000
320	A	666	LEU	0	0.025	0.027	50.806	0.000	0.000	0.000	0.000	0.000
321	A	667	PRO	0	0.020	0.013	47.968	-0.002	-0.002	0.000	0.000	0.000
322	A	668	GLN	0	-0.047	-0.024	50.681	-0.001	-0.001	0.000	0.000	0.000
323	A	669	LEU	0	-0.024	0.004	52.878	-0.001	-0.001	0.000	0.000	0.000
324	A	670	VAL	0	0.017	0.016	54.978	0.000	0.000	0.000	0.000	0.000
325	A	671	VAL	0	-0.001	-0.015	57.032	0.001	0.001	0.000	0.000	0.000
326	A	672	LEU	0	0.023	0.018	59.026	0.000	0.000	0.000	0.000	0.000
327	A	673	SER	0	0.023	-0.013	61.452	0.001	0.001	0.000	0.000	0.000
328	A	674	ASN	0	0.060	0.009	64.036	0.000	0.000	0.000	0.000	0.000
329	A	675	LEU	0	-0.033	-0.017	66.279	-0.001	-0.001	0.000	0.000	0.000
330	A	676	GLU	-1	-0.780	-0.880	60.600	0.000	0.000	0.000	0.000	0.000
331	A	677	LEU	0	-0.035	-0.010	64.787	-0.001	-0.001	0.000	0.000	0.000
332	A	678	SER	0	-0.042	-0.030	66.630	0.000	0.000	0.000	0.000	0.000
333	A	679	ASP	-1	-0.878	-0.938	68.734	-0.003	-0.003	0.000	0.000	0.000
334	A	680	ASN	0	-0.076	-0.031	72.404	0.000	0.000	0.000	0.000	0.000
335	A	681	ARG	1	0.843	0.915	66.957	0.005	0.005	0.000	0.000	0.000
336	A	682	HIS	0	0.014	0.008	72.321	0.001	0.001	0.000	0.000	0.000
337	A	683	ILE	0	0.041	0.027	69.690	0.000	0.000	0.000	0.000	0.000
338	A	684	ARG	1	0.843	0.917	71.400	0.000	0.000	0.000	0.000	0.000
339	A	685	MET	0	0.021	0.038	69.836	0.000	0.000	0.000	0.000	0.000
340	A	686	THR	0	-0.011	-0.006	68.669	0.000	0.000	0.000	0.000	0.000
341	A	687	ALA	0	0.002	-0.004	66.929	0.000	0.000	0.000	0.000	0.000
342	A	688	THR	0	0.005	0.003	68.704	0.000	0.000	0.000	0.000	0.000
343	A	689	ILE	0	-0.017	-0.002	63.988	0.001	0.001	0.000	0.000	0.000
344	A	690	GLY	0	0.057	0.035	68.150	0.000	0.000	0.000	0.000	0.000
345	A	691	GLY	0	-0.028	-0.017	70.743	0.001	0.001	0.000	0.000	0.000
346	A	692	LYS	1	0.858	0.931	65.360	-0.015	-0.015	0.000	0.000	0.000

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