FMO DATABASE

FMODB ID: 7G3JK

Calculation Name: 3L3F-X-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3F

Chain ID: X

ChEMBL ID:

UniProt ID: P36037

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4775433.922585
FMO2-HF: Nuclear repulsion	4649966.207772
FMO2-HF: Total energy	-125467.714813
FMO2-MP2: Total energy	-125838.850976

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(X:375:ACE )

Summations of interaction energy for fragment #1(X:375:ACE )

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.
0.62	1.382	-0.005	-0.384	-0.373	0

Interaction energy analysis for fragmet #1(X:375:ACE )

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 : 0.008

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	X	377	LYS	1	0.919	0.975	3.863	1.300	2.062	-0.005	-0.384	-0.373
4	X	378	ILE	0	0.004	0.014	6.031	-0.069	-0.069	0.000	0.000	0.000
5	X	379	GLU	-1	-0.942	-0.985	9.080	-0.255	-0.255	0.000	0.000	0.000
6	X	380	PHE	0	-0.019	-0.017	12.718	0.035	0.035	0.000	0.000	0.000
7	X	381	GLU	-1	-0.803	-0.894	15.401	-0.072	-0.072	0.000	0.000	0.000
8	X	382	GLY	0	-0.009	0.013	17.924	0.006	0.006	0.000	0.000	0.000
9	X	383	LYS	1	0.910	0.955	16.776	0.131	0.131	0.000	0.000	0.000
10	X	384	THR	0	-0.026	-0.007	11.254	-0.018	-0.018	0.000	0.000	0.000
11	X	385	TYR	0	-0.022	-0.004	11.235	0.040	0.040	0.000	0.000	0.000
12	X	386	ASP	-1	-0.891	-0.944	7.987	-0.543	-0.543	0.000	0.000	0.000
13	X	387	TYR	0	-0.017	-0.011	7.184	-0.001	-0.001	0.000	0.000	0.000
14	X	388	VAL	0	0.013	-0.003	9.541	-0.052	-0.052	0.000	0.000	0.000
15	X	389	PHE	0	-0.046	-0.011	11.021	0.047	0.047	0.000	0.000	0.000
16	X	390	ASP	-1	-0.814	-0.892	13.587	0.041	0.041	0.000	0.000	0.000
17	X	391	VAL	0	-0.048	-0.032	16.106	0.022	0.022	0.000	0.000	0.000
18	X	392	ASP	-1	-0.902	-0.956	19.139	0.085	0.085	0.000	0.000	0.000
19	X	393	ILE	0	-0.058	-0.023	22.193	0.000	0.000	0.000	0.000	0.000
20	X	394	GLU	-1	-0.818	-0.886	24.625	0.016	0.016	0.000	0.000	0.000
21	X	395	ASP	-1	-0.917	-0.968	27.458	0.050	0.050	0.000	0.000	0.000
22	X	396	GLY	0	-0.020	-0.007	28.773	-0.004	-0.004	0.000	0.000	0.000
23	X	397	LYS	1	0.779	0.892	27.226	-0.024	-0.024	0.000	0.000	0.000
24	X	398	PRO	0	-0.052	-0.030	23.473	0.006	0.006	0.000	0.000	0.000
25	X	399	PRO	0	0.043	0.032	19.137	-0.005	-0.005	0.000	0.000	0.000
26	X	400	LEU	0	-0.026	-0.001	20.632	-0.012	-0.012	0.000	0.000	0.000
27	X	401	LYS	1	0.861	0.927	13.952	0.006	0.006	0.000	0.000	0.000
28	X	402	LEU	0	-0.003	0.008	16.259	-0.014	-0.014	0.000	0.000	0.000
29	X	403	PRO	0	-0.046	-0.007	14.103	0.013	0.013	0.000	0.000	0.000
30	X	404	ILE	0	-0.010	-0.017	13.003	0.014	0.014	0.000	0.000	0.000
31	X	405	ASN	0	-0.001	-0.018	12.165	-0.071	-0.071	0.000	0.000	0.000
32	X	406	VAL	0	-0.010	-0.023	10.277	0.039	0.039	0.000	0.000	0.000
33	X	407	SER	0	-0.056	-0.026	13.042	0.013	0.013	0.000	0.000	0.000
34	X	408	ASP	-1	-0.864	-0.913	16.267	-0.080	-0.080	0.000	0.000	0.000
35	X	409	ASN	0	0.028	0.011	18.264	0.020	0.020	0.000	0.000	0.000
36	X	410	PRO	0	0.063	0.009	19.080	-0.006	-0.006	0.000	0.000	0.000
37	X	411	TYR	0	0.007	-0.004	20.559	0.002	0.002	0.000	0.000	0.000
38	X	412	THR	0	-0.007	0.008	22.281	-0.001	-0.001	0.000	0.000	0.000
39	X	413	ALA	0	0.022	0.012	18.524	-0.005	-0.005	0.000	0.000	0.000
40	X	414	ALA	0	0.003	-0.001	20.553	0.000	0.000	0.000	0.000	0.000
41	X	415	ASP	-1	-0.792	-0.890	22.611	-0.003	-0.003	0.000	0.000	0.000
42	X	416	ASN	0	-0.037	-0.020	21.106	0.000	0.000	0.000	0.000	0.000
43	X	417	PHE	0	-0.004	-0.005	20.315	-0.003	-0.003	0.000	0.000	0.000
44	X	418	LEU	0	-0.028	-0.027	22.678	0.001	0.001	0.000	0.000	0.000
45	X	419	ALA	0	0.055	0.030	26.276	0.000	0.000	0.000	0.000	0.000
46	X	420	ARG	1	0.733	0.850	22.428	0.043	0.043	0.000	0.000	0.000
47	X	421	TYR	0	-0.063	-0.060	19.827	-0.005	-0.005	0.000	0.000	0.000
48	X	422	GLU	-1	-0.907	-0.935	26.607	-0.013	-0.013	0.000	0.000	0.000
49	X	423	LEU	0	-0.043	-0.005	25.179	0.005	0.005	0.000	0.000	0.000
50	X	424	PRO	0	0.022	0.002	29.537	-0.001	-0.001	0.000	0.000	0.000
51	X	425	MET	0	0.062	0.021	29.334	0.003	0.003	0.000	0.000	0.000
52	X	426	SER	0	-0.056	-0.032	31.106	0.001	0.001	0.000	0.000	0.000
53	X	427	TYR	0	0.029	0.017	26.912	0.006	0.006	0.000	0.000	0.000
54	X	428	ARG	1	0.833	0.912	26.702	-0.001	-0.001	0.000	0.000	0.000
55	X	429	ASP	-1	-0.889	-0.947	25.742	0.033	0.033	0.000	0.000	0.000
56	X	430	GLN	0	-0.012	-0.009	24.924	0.010	0.010	0.000	0.000	0.000
57	X	431	VAL	0	0.036	0.023	21.152	0.011	0.011	0.000	0.000	0.000
58	X	432	VAL	0	0.007	0.001	20.981	0.008	0.008	0.000	0.000	0.000
59	X	433	GLN	0	-0.036	-0.029	21.009	0.005	0.005	0.000	0.000	0.000
60	X	434	PHE	0	0.031	0.018	15.710	0.017	0.017	0.000	0.000	0.000
61	X	435	ILE	0	0.033	0.029	16.391	0.025	0.025	0.000	0.000	0.000
62	X	436	LEU	0	-0.023	-0.008	16.209	0.019	0.019	0.000	0.000	0.000
63	X	437	LYS	1	0.911	0.964	17.291	-0.181	-0.181	0.000	0.000	0.000
64	X	438	ASN	0	-0.123	-0.076	13.146	0.066	0.066	0.000	0.000	0.000
65	X	439	THR	0	-0.034	-0.014	12.013	0.038	0.038	0.000	0.000	0.000
66	X	440	NME	0	-0.035	0.000	13.269	-0.003	-0.003	0.000	0.000	0.000
67	X	463	ACE	0	-0.026	-0.024	27.699	-0.001	-0.001	0.000	0.000	0.000
68	X	464	MET	0	-0.038	0.002	27.840	0.008	0.008	0.000	0.000	0.000
69	X	465	LYS	1	0.895	0.955	27.923	0.095	0.095	0.000	0.000	0.000
70	X	466	VAL	0	-0.045	-0.029	27.309	-0.010	-0.010	0.000	0.000	0.000
71	X	467	LEU	0	-0.058	0.004	26.780	-0.005	-0.005	0.000	0.000	0.000
72	X	468	PRO	0	0.003	-0.011	22.984	-0.002	-0.002	0.000	0.000	0.000
73	X	469	VAL	0	0.038	0.012	24.283	-0.011	-0.011	0.000	0.000	0.000
74	X	470	LYS	1	0.929	0.962	17.424	0.147	0.147	0.000	0.000	0.000
75	X	471	GLN	0	-0.027	-0.026	21.461	-0.003	-0.003	0.000	0.000	0.000
76	X	472	TYR	0	0.045	0.019	20.653	0.009	0.009	0.000	0.000	0.000
77	X	473	LEU	0	-0.040	-0.012	24.995	-0.004	-0.004	0.000	0.000	0.000
78	X	474	ILE	0	0.075	0.058	26.558	0.004	0.004	0.000	0.000	0.000
79	X	475	MET	0	-0.073	-0.047	29.336	0.002	0.002	0.000	0.000	0.000
80	X	476	GLU	-1	-0.813	-0.906	29.738	-0.054	-0.054	0.000	0.000	0.000
81	X	477	ASN	0	-0.020	-0.001	33.600	-0.001	-0.001	0.000	0.000	0.000
82	X	478	TYR	0	-0.016	-0.029	35.870	0.003	0.003	0.000	0.000	0.000
83	X	479	ASN	0	0.032	0.017	39.470	0.000	0.000	0.000	0.000	0.000
84	X	480	PRO	0	0.066	0.030	40.522	0.002	0.002	0.000	0.000	0.000
85	X	481	ASP	-1	-0.872	-0.933	42.410	-0.025	-0.025	0.000	0.000	0.000
86	X	482	THR	0	-0.076	-0.043	45.136	0.002	0.002	0.000	0.000	0.000
87	X	483	ILE	0	0.016	0.012	40.545	0.002	0.002	0.000	0.000	0.000
88	X	484	PHE	0	0.024	0.017	44.808	0.002	0.002	0.000	0.000	0.000
89	X	485	ASN	0	0.001	-0.006	46.540	0.002	0.002	0.000	0.000	0.000
90	X	486	GLY	0	-0.035	-0.015	48.513	0.001	0.001	0.000	0.000	0.000
91	X	487	ILE	0	0.042	0.021	44.089	0.001	0.001	0.000	0.000	0.000
92	X	488	VAL	0	0.019	0.016	48.696	0.001	0.001	0.000	0.000	0.000
93	X	489	LYS	1	0.928	0.962	51.668	0.016	0.016	0.000	0.000	0.000
94	X	490	ILE	0	-0.018	-0.005	49.377	0.001	0.001	0.000	0.000	0.000
95	X	491	ASN	0	0.054	0.025	51.156	0.002	0.002	0.000	0.000	0.000
96	X	492	SER	0	-0.083	-0.038	53.073	0.001	0.001	0.000	0.000	0.000
97	X	493	ASN	0	-0.070	-0.039	56.105	0.001	0.001	0.000	0.000	0.000
98	X	494	GLU	-1	-0.853	-0.939	52.241	-0.007	-0.007	0.000	0.000	0.000
99	X	495	LYS	1	0.819	0.920	55.066	0.010	0.010	0.000	0.000	0.000
100	X	496	THR	0	0.000	0.019	49.501	0.001	0.001	0.000	0.000	0.000
101	X	497	PHE	0	-0.023	-0.011	45.920	0.000	0.000	0.000	0.000	0.000
102	X	498	ASP	-1	-0.816	-0.904	51.101	-0.009	-0.009	0.000	0.000	0.000
103	X	499	ASP	-1	-0.868	-0.963	51.634	-0.011	-0.011	0.000	0.000	0.000
104	X	500	GLU	-1	-0.967	-0.974	50.187	-0.011	-0.011	0.000	0.000	0.000
105	X	501	ILE	0	0.000	0.000	46.250	-0.001	-0.001	0.000	0.000	0.000
106	X	502	LEU	0	-0.028	-0.019	46.817	-0.001	-0.001	0.000	0.000	0.000
107	X	503	ALA	0	-0.012	-0.010	47.375	-0.002	-0.002	0.000	0.000	0.000
108	X	504	GLN	0	-0.012	-0.006	43.682	-0.001	-0.001	0.000	0.000	0.000
109	X	505	ILE	0	-0.017	0.009	42.922	-0.002	-0.002	0.000	0.000	0.000
110	X	506	GLY	0	0.009	0.006	42.649	-0.002	-0.002	0.000	0.000	0.000
111	X	507	GLY	0	-0.018	-0.007	42.741	-0.002	-0.002	0.000	0.000	0.000
112	X	508	ALA	0	0.079	0.037	38.771	-0.002	-0.002	0.000	0.000	0.000
113	X	509	LEU	0	-0.006	-0.008	38.077	-0.002	-0.002	0.000	0.000	0.000
114	X	510	HIS	1	0.764	0.865	39.092	0.027	0.027	0.000	0.000	0.000
115	X	511	ASP	-1	-0.883	-0.933	34.405	-0.042	-0.042	0.000	0.000	0.000
116	X	512	ILE	0	0.008	0.005	32.718	0.002	0.002	0.000	0.000	0.000
117	X	513	ASP	-1	-0.894	-0.944	28.798	-0.058	-0.058	0.000	0.000	0.000
118	X	514	GLU	-1	-0.904	-0.964	28.868	-0.047	-0.047	0.000	0.000	0.000
119	X	515	SER	0	-0.018	0.008	31.830	0.005	0.005	0.000	0.000	0.000
120	X	516	TRP	0	0.015	-0.009	28.696	0.003	0.003	0.000	0.000	0.000
121	X	517	GLU	-1	-0.864	-0.921	33.008	-0.006	-0.006	0.000	0.000	0.000
122	X	518	LEU	0	0.030	0.008	34.329	0.002	0.002	0.000	0.000	0.000
123	X	519	LEU	0	-0.013	0.009	35.558	0.002	0.002	0.000	0.000	0.000
124	X	520	LEU	0	0.033	0.017	33.249	0.001	0.001	0.000	0.000	0.000
125	X	521	SER	0	-0.060	-0.039	36.766	0.002	0.002	0.000	0.000	0.000
126	X	522	PHE	0	0.034	-0.002	39.604	0.001	0.001	0.000	0.000	0.000
127	X	523	ALA	0	0.008	0.004	38.870	0.001	0.001	0.000	0.000	0.000
128	X	524	ASN	0	0.080	0.038	37.300	0.000	0.000	0.000	0.000	0.000
129	X	525	THR	0	-0.029	0.006	41.310	0.002	0.002	0.000	0.000	0.000
130	X	526	ILE	0	-0.016	-0.003	44.154	0.001	0.001	0.000	0.000	0.000
131	X	527	ARG	1	0.925	0.960	40.682	0.005	0.005	0.000	0.000	0.000
132	X	528	SER	0	-0.061	-0.031	43.971	0.001	0.001	0.000	0.000	0.000
133	X	529	ASN	0	-0.067	-0.033	46.120	0.002	0.002	0.000	0.000	0.000
134	X	530	TRP	0	-0.046	-0.015	48.463	-0.001	-0.001	0.000	0.000	0.000
135	X	531	GLU	-1	-0.922	-0.936	49.696	-0.006	-0.006	0.000	0.000	0.000
136	X	532	ILE	0	-0.066	-0.036	48.923	-0.001	-0.001	0.000	0.000	0.000
137	X	533	LYS	1	0.903	0.920	44.953	0.006	0.006	0.000	0.000	0.000
138	X	534	THR	0	-0.014	-0.020	44.191	0.000	0.000	0.000	0.000	0.000
139	X	535	PRO	0	0.031	0.010	42.972	-0.002	-0.002	0.000	0.000	0.000
140	X	536	ALA	0	0.036	0.036	41.408	-0.001	-0.001	0.000	0.000	0.000
141	X	537	TYR	0	-0.053	-0.066	39.133	-0.001	-0.001	0.000	0.000	0.000
142	X	538	ASP	-1	-0.889	-0.945	38.080	-0.029	-0.029	0.000	0.000	0.000
143	X	539	ILE	0	0.025	0.011	37.283	-0.003	-0.003	0.000	0.000	0.000
144	X	540	VAL	0	0.049	0.023	34.060	-0.002	-0.002	0.000	0.000	0.000
145	X	541	ARG	1	0.707	0.835	33.421	0.032	0.032	0.000	0.000	0.000
146	X	542	LEU	0	-0.058	-0.017	32.558	-0.004	-0.004	0.000	0.000	0.000
147	X	543	ILE	0	0.055	0.037	31.442	-0.004	-0.004	0.000	0.000	0.000
148	X	544	VAL	0	-0.010	0.004	28.699	-0.001	-0.001	0.000	0.000	0.000
149	X	545	LYS	1	0.818	0.909	25.415	0.063	0.063	0.000	0.000	0.000
150	X	546	LYS	1	0.859	0.939	24.958	0.044	0.044	0.000	0.000	0.000
151	X	547	LEU	0	-0.010	0.022	26.583	0.003	0.003	0.000	0.000	0.000
152	X	548	PRO	0	0.067	0.055	25.104	-0.002	-0.002	0.000	0.000	0.000
153	X	549	TYR	0	-0.013	-0.029	25.003	0.005	0.005	0.000	0.000	0.000
154	X	550	SER	0	0.020	0.006	26.948	-0.002	-0.002	0.000	0.000	0.000
155	X	551	SER	0	-0.017	-0.022	28.538	-0.001	-0.001	0.000	0.000	0.000
156	X	552	ASP	-1	-0.855	-0.925	30.329	-0.004	-0.004	0.000	0.000	0.000
157	X	553	ILE	0	-0.019	-0.023	30.635	-0.002	-0.002	0.000	0.000	0.000
158	X	554	LYS	1	0.860	0.924	33.749	-0.008	-0.008	0.000	0.000	0.000
159	X	555	ASP	-1	-0.871	-0.947	35.071	0.001	0.001	0.000	0.000	0.000
160	X	556	TYR	0	-0.033	-0.032	36.490	-0.001	-0.001	0.000	0.000	0.000
161	X	557	ILE	0	-0.015	-0.015	33.517	-0.001	-0.001	0.000	0.000	0.000
162	X	558	GLU	-1	-0.903	-0.936	36.977	0.004	0.004	0.000	0.000	0.000
163	X	559	GLU	-1	-0.838	-0.878	39.608	-0.006	-0.006	0.000	0.000	0.000
164	X	560	GLY	0	0.002	-0.001	40.615	0.000	0.000	0.000	0.000	0.000
165	X	561	LEU	0	-0.028	-0.021	36.321	-0.002	-0.002	0.000	0.000	0.000
166	X	562	GLY	0	0.079	0.043	40.212	0.001	0.001	0.000	0.000	0.000
167	X	563	ASN	0	-0.070	-0.025	43.337	0.001	0.001	0.000	0.000	0.000
168	X	564	LYS	1	1.027	0.992	45.544	0.005	0.005	0.000	0.000	0.000
169	X	565	ASN	0	-0.044	-0.015	47.287	-0.002	-0.002	0.000	0.000	0.000
170	X	566	ILE	0	0.089	0.038	45.731	0.000	0.000	0.000	0.000	0.000
171	X	567	THR	0	-0.036	-0.019	44.560	-0.002	-0.002	0.000	0.000	0.000
172	X	568	LEU	0	0.012	0.003	43.122	-0.001	-0.001	0.000	0.000	0.000
173	X	569	THR	0	0.050	0.069	41.412	0.000	0.000	0.000	0.000	0.000
174	X	570	MET	0	-0.057	-0.020	40.004	-0.002	-0.002	0.000	0.000	0.000
175	X	571	LEU	0	-0.029	-0.034	38.813	-0.002	-0.002	0.000	0.000	0.000
176	X	572	THR	0	0.052	0.006	37.023	-0.001	-0.001	0.000	0.000	0.000
177	X	573	VAL	0	0.000	0.005	35.515	-0.001	-0.001	0.000	0.000	0.000
178	X	574	ARG	1	0.890	0.944	34.149	0.028	0.028	0.000	0.000	0.000
179	X	575	ILE	0	0.019	0.016	32.400	-0.003	-0.003	0.000	0.000	0.000
180	X	576	LEU	0	0.021	0.013	30.966	-0.002	-0.002	0.000	0.000	0.000
181	X	577	VAL	0	-0.029	-0.015	29.512	-0.003	-0.003	0.000	0.000	0.000
182	X	578	ASN	0	0.021	-0.015	28.381	-0.008	-0.008	0.000	0.000	0.000
183	X	579	CYS	0	-0.039	-0.001	26.998	-0.002	-0.002	0.000	0.000	0.000
184	X	580	PHE	0	-0.031	-0.015	24.074	0.000	0.000	0.000	0.000	0.000
185	X	581	ASN	0	-0.017	-0.017	22.618	-0.004	-0.004	0.000	0.000	0.000
186	X	582	ASN	0	-0.001	-0.002	23.108	-0.003	-0.003	0.000	0.000	0.000
187	X	583	GLU	-1	-0.848	-0.931	17.513	-0.126	-0.126	0.000	0.000	0.000
188	X	584	ASN	0	0.000	0.002	18.364	0.013	0.013	0.000	0.000	0.000
189	X	585	TRP	0	-0.038	-0.019	20.458	0.011	0.011	0.000	0.000	0.000
190	X	586	GLY	0	0.019	0.019	22.718	0.004	0.004	0.000	0.000	0.000
191	X	587	VAL	0	0.031	0.006	20.054	0.002	0.002	0.000	0.000	0.000
192	X	588	LYS	1	0.996	1.008	21.009	-0.033	-0.033	0.000	0.000	0.000
193	X	589	LEU	0	-0.025	-0.006	22.608	0.005	0.005	0.000	0.000	0.000
194	X	590	LEU	0	-0.001	0.006	25.686	0.003	0.003	0.000	0.000	0.000
195	X	591	GLU	-1	-0.862	-0.920	21.021	-0.003	-0.003	0.000	0.000	0.000
196	X	592	SER	0	-0.040	-0.028	25.525	0.006	0.006	0.000	0.000	0.000
197	X	593	ASN	0	0.026	0.000	27.355	-0.003	-0.003	0.000	0.000	0.000
198	X	594	GLN	0	-0.060	-0.043	30.315	-0.004	-0.004	0.000	0.000	0.000
199	X	595	VAL	0	0.053	0.034	30.025	-0.001	-0.001	0.000	0.000	0.000
200	X	596	TYR	0	-0.022	-0.049	27.909	-0.003	-0.003	0.000	0.000	0.000
201	X	597	LYS	1	0.875	0.947	31.793	-0.007	-0.007	0.000	0.000	0.000
202	X	598	SER	0	0.002	-0.005	34.635	0.001	0.001	0.000	0.000	0.000
203	X	599	ILE	0	-0.020	0.015	32.514	-0.001	-0.001	0.000	0.000	0.000
204	X	600	PHE	0	0.015	-0.025	32.768	-0.001	-0.001	0.000	0.000	0.000
205	X	601	GLU	-1	-0.899	-0.930	37.825	-0.007	-0.007	0.000	0.000	0.000
206	X	602	THR	0	-0.063	-0.029	39.246	0.001	0.001	0.000	0.000	0.000
207	X	603	ILE	0	-0.072	-0.029	36.641	-0.001	-0.001	0.000	0.000	0.000
208	X	604	ASP	-1	-0.851	-0.916	41.062	-0.010	-0.010	0.000	0.000	0.000
209	X	605	THR	0	0.002	-0.028	44.105	-0.001	-0.001	0.000	0.000	0.000
210	X	606	GLU	-1	-0.990	-0.973	46.045	-0.011	-0.011	0.000	0.000	0.000
211	X	607	PHE	0	0.000	-0.018	44.716	0.001	0.001	0.000	0.000	0.000
212	X	608	SER	0	-0.046	-0.048	50.703	0.000	0.000	0.000	0.000	0.000
213	X	609	GLN	0	-0.007	0.004	53.886	0.000	0.000	0.000	0.000	0.000
214	X	610	ALA	0	-0.008	0.022	50.116	-0.001	-0.001	0.000	0.000	0.000
215	X	611	SER	0	0.032	0.018	51.790	0.000	0.000	0.000	0.000	0.000
216	X	612	ALA	0	0.113	0.037	50.908	0.000	0.000	0.000	0.000	0.000
217	X	613	LYS	1	0.987	0.997	46.073	0.024	0.024	0.000	0.000	0.000
218	X	614	GLN	0	-0.044	-0.035	47.196	-0.001	-0.001	0.000	0.000	0.000
219	X	615	SER	0	0.095	0.049	46.043	0.000	0.000	0.000	0.000	0.000
220	X	616	GLN	0	0.038	0.024	45.107	-0.001	-0.001	0.000	0.000	0.000
221	X	617	ASN	0	-0.074	-0.045	42.276	-0.003	-0.003	0.000	0.000	0.000
222	X	618	LEU	0	0.009	0.018	40.890	-0.002	-0.002	0.000	0.000	0.000
223	X	619	ALA	0	0.073	0.046	40.397	-0.001	-0.001	0.000	0.000	0.000
224	X	620	ILE	0	-0.006	-0.007	37.754	-0.002	-0.002	0.000	0.000	0.000
225	X	621	ALA	0	-0.021	0.006	36.537	-0.003	-0.003	0.000	0.000	0.000
226	X	622	VAL	0	0.040	0.017	35.554	-0.002	-0.002	0.000	0.000	0.000
227	X	623	SER	0	0.004	-0.006	35.574	-0.002	-0.002	0.000	0.000	0.000
228	X	624	THR	0	-0.018	-0.029	31.552	-0.004	-0.004	0.000	0.000	0.000
229	X	625	LEU	0	0.000	0.007	30.791	-0.004	-0.004	0.000	0.000	0.000
230	X	626	ILE	0	0.011	0.008	30.896	-0.001	-0.001	0.000	0.000	0.000
231	X	627	PHE	0	-0.028	-0.007	26.995	-0.001	-0.001	0.000	0.000	0.000
232	X	628	ASN	0	0.023	0.026	27.051	-0.008	-0.008	0.000	0.000	0.000
233	X	629	TYR	0	0.008	-0.021	26.159	-0.004	-0.004	0.000	0.000	0.000
234	X	630	SER	0	-0.040	-0.028	26.873	-0.001	-0.001	0.000	0.000	0.000
235	X	631	ALA	0	0.015	0.010	23.773	-0.002	-0.002	0.000	0.000	0.000
236	X	632	LEU	0	-0.011	0.004	21.397	-0.008	-0.008	0.000	0.000	0.000
237	X	633	VAL	0	0.010	0.006	22.342	0.001	0.001	0.000	0.000	0.000
238	X	634	THR	0	-0.067	-0.044	23.241	-0.004	-0.004	0.000	0.000	0.000
239	X	635	LYS	1	0.766	0.881	18.082	0.114	0.114	0.000	0.000	0.000
240	X	636	GLY	0	-0.008	0.014	18.295	-0.004	-0.004	0.000	0.000	0.000
241	X	637	ASN	0	-0.056	-0.026	15.393	0.019	0.019	0.000	0.000	0.000
242	X	638	SER	0	0.005	-0.002	19.070	0.006	0.006	0.000	0.000	0.000
243	X	639	ASP	-1	-0.819	-0.876	22.499	0.017	0.017	0.000	0.000	0.000
244	X	640	LEU	0	-0.003	-0.011	24.865	-0.006	-0.006	0.000	0.000	0.000
245	X	641	GLU	-1	-0.905	-0.961	27.535	0.007	0.007	0.000	0.000	0.000
246	X	642	LEU	0	-0.012	0.004	26.120	-0.003	-0.003	0.000	0.000	0.000
247	X	643	LEU	0	0.021	0.015	28.470	-0.003	-0.003	0.000	0.000	0.000
248	X	644	PRO	0	-0.011	-0.012	30.377	-0.002	-0.002	0.000	0.000	0.000
249	X	645	ILE	0	0.028	0.028	32.596	-0.001	-0.001	0.000	0.000	0.000
250	X	646	VAL	0	0.009	-0.001	29.986	-0.001	-0.001	0.000	0.000	0.000
251	X	647	ALA	0	-0.012	-0.022	33.346	-0.001	-0.001	0.000	0.000	0.000
252	X	648	ASP	-1	-0.911	-0.950	35.297	-0.012	-0.012	0.000	0.000	0.000
253	X	649	ALA	0	0.038	0.025	36.039	0.000	0.000	0.000	0.000	0.000
254	X	650	ILE	0	-0.031	-0.024	33.653	-0.001	-0.001	0.000	0.000	0.000
255	X	651	ASN	0	-0.021	-0.037	38.086	-0.001	-0.001	0.000	0.000	0.000
256	X	652	THR	0	-0.080	-0.033	40.692	0.000	0.000	0.000	0.000	0.000
257	X	653	LYS	1	0.881	0.967	39.748	0.011	0.011	0.000	0.000	0.000
258	X	654	TYR	0	0.012	-0.022	38.699	0.000	0.000	0.000	0.000	0.000
259	X	655	GLY	0	0.030	0.025	41.253	-0.001	-0.001	0.000	0.000	0.000
260	X	656	PRO	0	-0.048	-0.039	42.219	-0.001	-0.001	0.000	0.000	0.000
261	X	657	LEU	0	-0.013	0.019	44.426	0.001	0.001	0.000	0.000	0.000
262	X	658	GLU	-1	-0.881	-0.938	46.237	-0.020	-0.020	0.000	0.000	0.000
263	X	659	GLU	-1	-0.923	-0.974	45.392	-0.021	-0.021	0.000	0.000	0.000
264	X	660	TYR	0	-0.033	-0.032	39.716	-0.002	-0.002	0.000	0.000	0.000
265	X	661	GLN	0	-0.017	-0.030	43.099	-0.002	-0.002	0.000	0.000	0.000
266	X	662	GLU	-1	-0.932	-0.957	44.950	-0.023	-0.023	0.000	0.000	0.000
267	X	663	CYS	0	-0.066	-0.008	43.470	-0.001	-0.001	0.000	0.000	0.000
268	X	664	GLU	-1	-0.849	-0.924	41.574	-0.041	-0.041	0.000	0.000	0.000
269	X	665	GLU	-1	-0.814	-0.924	38.337	-0.048	-0.048	0.000	0.000	0.000
270	X	666	ALA	0	0.018	0.004	38.151	-0.002	-0.002	0.000	0.000	0.000
271	X	667	ALA	0	0.057	0.033	38.610	-0.001	-0.001	0.000	0.000	0.000
272	X	668	TYR	0	-0.023	-0.013	32.917	-0.002	-0.002	0.000	0.000	0.000
273	X	669	ARG	1	0.832	0.919	33.643	0.045	0.045	0.000	0.000	0.000
274	X	670	LEU	0	0.041	0.020	34.003	-0.001	-0.001	0.000	0.000	0.000
275	X	671	THR	0	-0.031	-0.018	35.745	0.001	0.001	0.000	0.000	0.000
276	X	672	VAL	0	-0.013	-0.006	30.005	-0.001	-0.001	0.000	0.000	0.000
277	X	673	ALA	0	0.011	0.014	30.975	-0.002	-0.002	0.000	0.000	0.000
278	X	674	TYR	0	-0.024	-0.034	31.583	0.001	0.001	0.000	0.000	0.000
279	X	675	GLY	0	0.033	0.006	32.429	0.001	0.001	0.000	0.000	0.000
280	X	676	ASN	0	0.027	-0.001	26.711	-0.006	-0.006	0.000	0.000	0.000
281	X	677	LEU	0	-0.012	0.012	28.364	0.000	0.000	0.000	0.000	0.000
282	X	678	ALA	0	-0.009	-0.004	30.380	0.002	0.002	0.000	0.000	0.000
283	X	679	THR	0	-0.090	-0.054	26.783	-0.001	-0.001	0.000	0.000	0.000
284	X	680	VAL	0	-0.033	-0.013	25.329	-0.001	-0.001	0.000	0.000	0.000
285	X	681	GLU	-1	-0.864	-0.922	27.862	-0.015	-0.015	0.000	0.000	0.000
286	X	682	PRO	0	0.031	-0.002	30.622	-0.001	-0.001	0.000	0.000	0.000
287	X	683	THR	0	-0.016	-0.012	33.334	0.000	0.000	0.000	0.000	0.000
288	X	684	LEU	0	0.022	0.012	33.171	0.000	0.000	0.000	0.000	0.000
289	X	685	ARG	1	0.980	1.010	32.764	0.044	0.044	0.000	0.000	0.000
290	X	686	GLN	0	-0.070	-0.031	35.708	-0.002	-0.002	0.000	0.000	0.000
291	X	687	PHE	0	-0.027	-0.018	38.663	0.001	0.001	0.000	0.000	0.000
292	X	688	ALA	0	0.071	0.058	38.171	0.001	0.001	0.000	0.000	0.000
293	X	689	ASN	0	-0.066	-0.037	40.156	0.002	0.002	0.000	0.000	0.000
294	X	690	SER	0	-0.057	-0.032	43.256	0.001	0.001	0.000	0.000	0.000
295	X	691	VAL	0	0.009	0.021	40.712	0.002	0.002	0.000	0.000	0.000
296	X	692	THR	0	0.010	-0.015	43.915	-0.001	-0.001	0.000	0.000	0.000
297	X	693	TRP	0	0.046	0.032	38.348	-0.001	-0.001	0.000	0.000	0.000
298	X	694	LEU	0	0.040	0.029	38.847	-0.001	-0.001	0.000	0.000	0.000
299	X	695	ALA	0	-0.011	-0.014	42.656	-0.001	-0.001	0.000	0.000	0.000
300	X	696	ASN	0	-0.039	-0.025	45.427	0.000	0.000	0.000	0.000	0.000
301	X	697	ILE	0	0.030	0.032	41.001	0.000	0.000	0.000	0.000	0.000
302	X	698	LYS	1	0.912	0.972	41.571	0.035	0.035	0.000	0.000	0.000
303	X	699	ARG	1	0.858	0.918	44.230	0.023	0.023	0.000	0.000	0.000
304	X	700	SER	0	-0.011	0.015	46.350	0.000	0.000	0.000	0.000	0.000
305	X	701	TYR	0	0.017	-0.011	42.901	0.000	0.000	0.000	0.000	0.000
306	X	702	GLY	0	0.006	0.009	42.432	-0.002	-0.002	0.000	0.000	0.000
307	X	703	ASN	0	-0.042	-0.029	42.345	-0.003	-0.003	0.000	0.000	0.000
308	X	704	VAL	0	-0.017	0.010	40.416	-0.002	-0.002	0.000	0.000	0.000
309	X	705	PRO	0	-0.004	-0.006	38.670	-0.001	-0.001	0.000	0.000	0.000
310	X	706	ARG	1	0.846	0.929	35.592	0.047	0.047	0.000	0.000	0.000
311	X	707	PHE	0	0.007	-0.002	35.790	-0.002	-0.002	0.000	0.000	0.000
312	X	708	LYS	1	0.927	0.965	37.785	0.050	0.050	0.000	0.000	0.000
313	X	709	ASP	-1	-0.879	-0.937	33.070	-0.072	-0.072	0.000	0.000	0.000
314	X	710	ILE	0	-0.047	-0.014	32.072	-0.001	-0.001	0.000	0.000	0.000
315	X	711	PHE	0	-0.010	-0.044	34.728	0.002	0.002	0.000	0.000	0.000
316	X	712	ASP	-1	-0.905	-0.949	36.533	-0.048	-0.048	0.000	0.000	0.000
317	X	713	ASP	-1	-0.772	-0.877	30.650	-0.073	-0.073	0.000	0.000	0.000
318	X	714	LEU	0	-0.142	-0.070	33.926	0.001	0.001	0.000	0.000	0.000
319	X	715	SER	-1	-1.007	-0.998	35.989	-0.037	-0.037	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:375:ACE )