FMO DATABASE

FMODB ID: 6NL3Z

Calculation Name: 3FTJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2EHL8

Base Structure: X-ray

Registration Date: 2023-06-21

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2378885.306434
FMO2-HF: Nuclear repulsion	2297622.497707
FMO2-HF: Total energy	-81262.808727
FMO2-MP2: Total energy	-81503.977326

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:307:GLN)

Summations of interaction energy for fragment #1(A:307:GLN)

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.
-6.577	-2.552	1.603	-2.419	-3.211	-0.002

Interaction energy analysis for fragmet #1(A:307:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	309	ILE	0	0.041	0.028	3.889	-2.892	-0.580	-0.015	-1.162	-1.135	0.001
4	A	310	LEU	0	0.067	0.012	2.302	-2.166	-1.324	1.561	-0.984	-1.420	-0.002
5	A	311	GLU	-1	-0.841	-0.898	3.506	-6.393	-5.641	0.058	-0.252	-0.559	-0.001
6	A	312	ASN	0	-0.046	0.004	4.588	1.298	1.417	-0.001	-0.021	-0.097	0.000
7	A	313	ILE	0	-0.007	0.002	7.313	0.181	0.181	0.000	0.000	0.000	0.000
8	A	314	ARG	1	0.846	0.886	7.150	2.810	2.810	0.000	0.000	0.000	0.000
9	A	315	GLY	0	0.051	0.035	11.112	0.013	0.013	0.000	0.000	0.000	0.000
10	A	316	ILE	0	-0.018	-0.003	12.114	0.077	0.077	0.000	0.000	0.000	0.000
11	A	317	GLY	0	0.051	0.027	14.906	0.051	0.051	0.000	0.000	0.000	0.000
12	A	318	THR	0	-0.046	-0.034	13.607	0.030	0.030	0.000	0.000	0.000	0.000
13	A	319	ASN	0	0.013	0.000	16.351	0.010	0.010	0.000	0.000	0.000	0.000
14	A	320	THR	0	0.025	0.015	19.701	0.012	0.012	0.000	0.000	0.000	0.000
15	A	321	MET	0	-0.032	-0.002	20.207	0.017	0.017	0.000	0.000	0.000	0.000
16	A	322	THR	0	-0.001	0.002	22.427	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	323	ILE	0	-0.027	-0.005	24.463	0.019	0.019	0.000	0.000	0.000	0.000
18	A	324	PHE	0	0.038	0.000	23.685	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	325	ASN	0	0.021	0.007	28.704	0.007	0.007	0.000	0.000	0.000	0.000
20	A	326	GLY	0	0.012	-0.006	30.378	0.004	0.004	0.000	0.000	0.000	0.000
21	A	327	ASN	0	-0.028	-0.038	29.700	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	328	GLY	0	0.072	0.029	25.895	0.010	0.010	0.000	0.000	0.000	0.000
23	A	329	PHE	0	0.022	0.001	21.744	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	330	GLY	0	0.002	0.009	25.316	0.002	0.002	0.000	0.000	0.000	0.000
25	A	331	ASP	-1	-0.766	-0.838	26.321	0.079	0.079	0.000	0.000	0.000	0.000
26	A	332	ARG	1	0.940	0.953	26.115	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	333	ARG	1	0.921	0.983	31.384	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	334	SER	0	-0.003	-0.038	32.414	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	335	ARG	1	0.904	0.962	27.621	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	336	HIS	0	-0.038	-0.015	32.412	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	337	ILE	0	-0.050	-0.020	35.792	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	338	GLN	0	0.030	0.010	35.903	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	339	ASN	0	0.011	0.005	36.447	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	340	LEU	0	-0.043	0.002	30.995	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	341	LYS	1	0.852	0.917	35.658	0.007	0.007	0.000	0.000	0.000	0.000
36	A	342	ILE	0	0.066	0.030	37.067	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	343	SER	0	0.008	-0.008	38.718	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	344	ASP	-1	-0.754	-0.844	35.341	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	345	ALA	0	0.040	0.023	34.029	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	346	ASN	0	0.030	0.017	35.071	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	347	THR	0	0.001	-0.007	37.002	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	348	LEU	0	0.003	-0.006	30.436	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	349	SER	0	-0.050	-0.038	33.165	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	350	LYS	1	0.918	0.962	34.780	0.043	0.043	0.000	0.000	0.000	0.000
45	A	351	GLN	0	-0.034	-0.005	32.106	0.005	0.005	0.000	0.000	0.000	0.000
46	A	352	SER	0	0.045	0.018	32.673	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	353	TYR	0	-0.004	-0.006	27.839	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	354	ILE	0	-0.056	-0.035	27.642	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	355	GLN	0	0.070	0.061	27.055	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	356	SER	0	0.002	-0.004	28.904	0.002	0.002	0.000	0.000	0.000	0.000
51	A	357	VAL	0	-0.006	-0.009	29.234	0.003	0.003	0.000	0.000	0.000	0.000
52	A	358	THR	0	-0.012	0.010	29.118	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	359	PRO	0	-0.008	-0.012	30.625	0.006	0.006	0.000	0.000	0.000	0.000
54	A	360	ASN	0	0.022	0.006	28.737	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	361	THR	0	0.009	0.006	32.468	0.011	0.011	0.000	0.000	0.000	0.000
56	A	362	SER	0	0.012	0.013	32.919	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	363	SER	0	-0.028	-0.006	35.704	0.006	0.006	0.000	0.000	0.000	0.000
58	A	364	SER	0	0.019	0.002	36.295	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	365	GLY	0	-0.045	-0.034	38.102	0.004	0.004	0.000	0.000	0.000	0.000
60	A	366	ILE	0	-0.013	-0.001	41.047	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	367	LEU	0	-0.024	-0.002	39.805	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	368	VAL	0	0.010	0.000	43.529	0.001	0.001	0.000	0.000	0.000	0.000
63	A	369	VAL	0	0.004	-0.005	43.469	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	370	GLY	0	0.007	0.011	46.662	0.000	0.000	0.000	0.000	0.000	0.000
65	A	371	ASN	0	0.009	-0.008	50.130	0.001	0.001	0.000	0.000	0.000	0.000
66	A	372	LYS	1	0.822	0.917	43.897	0.046	0.046	0.000	0.000	0.000	0.000
67	A	373	SER	0	-0.002	-0.013	45.928	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	374	PHE	0	0.032	0.020	40.503	0.001	0.001	0.000	0.000	0.000	0.000
69	A	375	THR	0	0.047	0.012	40.340	0.001	0.001	0.000	0.000	0.000	0.000
70	A	376	SER	0	-0.040	-0.013	36.546	0.001	0.001	0.000	0.000	0.000	0.000
71	A	377	ALA	0	0.024	0.026	36.250	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	378	ASN	0	-0.014	-0.008	33.442	0.010	0.010	0.000	0.000	0.000	0.000
73	A	379	LEU	0	0.006	0.016	35.163	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	380	TYR	0	-0.024	-0.027	30.347	0.007	0.007	0.000	0.000	0.000	0.000
75	A	381	GLY	0	0.003	-0.011	34.946	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	382	ILE	0	-0.045	-0.023	31.283	0.004	0.004	0.000	0.000	0.000	0.000
77	A	383	GLY	0	0.010	-0.003	32.948	0.002	0.002	0.000	0.000	0.000	0.000
78	A	384	GLU	-1	-0.825	-0.918	32.981	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	385	GLN	0	-0.020	-0.032	29.600	0.002	0.002	0.000	0.000	0.000	0.000
80	A	386	TYR	0	-0.023	0.002	27.756	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	387	PHE	0	0.039	-0.007	27.392	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	388	ASP	-1	-0.888	-0.926	26.814	-0.217	-0.217	0.000	0.000	0.000	0.000
83	A	389	VAL	0	-0.025	-0.023	24.476	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	390	GLU	-1	-0.906	-0.961	22.812	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	391	GLY	0	0.025	0.026	22.766	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	392	LEU	0	-0.053	-0.008	23.810	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	393	LYS	1	0.869	0.896	23.822	0.263	0.263	0.000	0.000	0.000	0.000
88	A	394	LEU	0	0.014	0.005	27.975	0.012	0.012	0.000	0.000	0.000	0.000
89	A	395	LYN	0	0.002	0.035	28.049	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	396	GLN	0	-0.019	-0.025	33.106	0.010	0.010	0.000	0.000	0.000	0.000
91	A	397	GLY	0	-0.003	0.002	36.879	0.003	0.003	0.000	0.000	0.000	0.000
92	A	398	ARG	1	0.783	0.844	37.691	0.081	0.081	0.000	0.000	0.000	0.000
93	A	399	LEU	0	0.060	0.032	32.020	0.005	0.005	0.000	0.000	0.000	0.000
94	A	400	LEU	0	-0.041	-0.028	35.561	0.006	0.006	0.000	0.000	0.000	0.000
95	A	401	THR	0	-0.009	-0.027	37.202	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	402	GLU	-1	-0.868	-0.937	39.425	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	403	ASP	-1	-0.830	-0.911	40.941	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	404	ASP	-1	-0.797	-0.861	40.915	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	405	VAL	0	-0.035	-0.014	38.432	0.005	0.005	0.000	0.000	0.000	0.000
100	A	406	ASP	-1	-0.846	-0.899	41.584	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	407	GLN	0	-0.049	-0.013	44.832	0.007	0.007	0.000	0.000	0.000	0.000
102	A	408	SER	0	-0.071	-0.025	44.031	0.005	0.005	0.000	0.000	0.000	0.000
103	A	409	ASN	0	-0.011	-0.001	44.209	0.007	0.007	0.000	0.000	0.000	0.000
104	A	410	GLN	0	-0.039	-0.031	43.865	0.000	0.000	0.000	0.000	0.000	0.000
105	A	411	VAL	0	-0.032	-0.010	41.464	0.001	0.001	0.000	0.000	0.000	0.000
106	A	412	VAL	0	-0.012	-0.003	38.526	0.001	0.001	0.000	0.000	0.000	0.000
107	A	413	VAL	0	0.016	0.027	34.381	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	414	LEU	0	-0.030	-0.027	35.821	0.004	0.004	0.000	0.000	0.000	0.000
109	A	415	ASP	-1	-0.691	-0.817	29.809	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	416	GLU	-1	-0.842	-0.926	29.652	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	417	SER	0	-0.031	-0.032	29.889	0.013	0.013	0.000	0.000	0.000	0.000
112	A	418	ALA	0	0.002	0.004	31.886	0.010	0.010	0.000	0.000	0.000	0.000
113	A	419	LYS	1	0.846	0.915	34.870	0.090	0.090	0.000	0.000	0.000	0.000
114	A	420	LYS	1	0.957	0.972	32.229	0.082	0.082	0.000	0.000	0.000	0.000
115	A	421	ALA	0	-0.012	-0.013	35.689	0.005	0.005	0.000	0.000	0.000	0.000
116	A	422	ILE	0	-0.014	0.007	37.384	0.005	0.005	0.000	0.000	0.000	0.000
117	A	423	PHE	0	-0.018	-0.020	39.608	0.004	0.004	0.000	0.000	0.000	0.000
118	A	424	ALA	0	0.041	0.035	38.755	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	425	ASN	0	0.013	0.007	39.041	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	426	GLU	-1	-0.838	-0.894	41.150	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	427	ASN	0	0.048	0.018	41.812	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	428	PRO	0	-0.007	0.007	39.230	0.006	0.006	0.000	0.000	0.000	0.000
123	A	429	LEU	0	0.011	0.009	39.916	0.003	0.003	0.000	0.000	0.000	0.000
124	A	430	GLY	0	-0.001	0.001	43.487	0.003	0.003	0.000	0.000	0.000	0.000
125	A	431	LYS	1	0.831	0.919	45.258	0.061	0.061	0.000	0.000	0.000	0.000
126	A	432	THR	0	-0.024	-0.012	45.819	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	433	VAL	0	0.003	0.001	41.538	0.001	0.001	0.000	0.000	0.000	0.000
128	A	434	ILE	0	-0.015	-0.011	44.882	0.000	0.000	0.000	0.000	0.000	0.000
129	A	435	PHE	0	0.038	0.032	39.977	0.001	0.001	0.000	0.000	0.000	0.000
130	A	436	ASN	0	0.028	0.004	43.148	0.001	0.001	0.000	0.000	0.000	0.000
131	A	437	LYS	1	0.953	0.967	46.340	0.014	0.014	0.000	0.000	0.000	0.000
132	A	438	ARG	1	0.894	0.962	46.308	0.026	0.026	0.000	0.000	0.000	0.000
133	A	439	PRO	0	-0.010	-0.003	46.684	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	440	PHE	0	0.009	0.003	42.563	0.000	0.000	0.000	0.000	0.000	0.000
135	A	441	ARG	1	0.976	0.993	45.249	0.061	0.061	0.000	0.000	0.000	0.000
136	A	442	VAL	0	0.006	-0.003	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	443	ILE	0	-0.042	-0.029	39.841	0.001	0.001	0.000	0.000	0.000	0.000
138	A	444	GLY	0	0.050	0.028	37.753	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	445	VAL	0	-0.059	-0.016	33.502	0.009	0.009	0.000	0.000	0.000	0.000
140	A	446	VAL	0	0.031	0.018	29.975	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	447	SER	0	0.006	0.007	26.326	0.000	0.000	0.000	0.000	0.000	0.000
142	A	448	ASP	-1	-0.918	-0.954	26.136	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	449	GLN	0	-0.058	-0.022	22.832	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	458	SER	0	0.008	-0.010	29.150	0.002	0.002	0.000	0.000	0.000	0.000
145	A	459	LEU	0	-0.012	-0.013	31.422	0.005	0.005	0.000	0.000	0.000	0.000
146	A	460	ASN	0	0.000	0.016	29.397	0.014	0.014	0.000	0.000	0.000	0.000
147	A	461	LEU	0	-0.021	-0.016	33.350	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	462	TYR	0	0.034	-0.006	29.707	0.005	0.005	0.000	0.000	0.000	0.000
149	A	463	SER	0	0.009	-0.009	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	464	PRO	0	0.066	0.038	37.002	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	465	TYR	0	-0.004	-0.015	36.239	0.009	0.009	0.000	0.000	0.000	0.000
152	A	466	SER	0	-0.027	-0.028	38.158	0.005	0.005	0.000	0.000	0.000	0.000
153	A	467	THR	0	0.017	-0.006	41.716	0.005	0.005	0.000	0.000	0.000	0.000
154	A	468	VAL	0	0.002	0.007	38.672	0.004	0.004	0.000	0.000	0.000	0.000
155	A	469	LEU	0	-0.031	-0.004	39.630	0.004	0.004	0.000	0.000	0.000	0.000
156	A	470	ASN	0	-0.021	-0.018	42.708	0.006	0.006	0.000	0.000	0.000	0.000
157	A	471	LYS	1	0.820	0.916	45.186	0.040	0.040	0.000	0.000	0.000	0.000
158	A	472	ILE	0	-0.069	-0.021	42.118	0.001	0.001	0.000	0.000	0.000	0.000
159	A	473	THR	0	-0.006	-0.013	40.285	0.002	0.002	0.000	0.000	0.000	0.000
160	A	474	GLY	0	0.009	0.026	43.755	0.004	0.004	0.000	0.000	0.000	0.000
161	A	475	GLY	0	-0.007	-0.009	43.813	0.000	0.000	0.000	0.000	0.000	0.000
162	A	476	SER	0	0.035	0.008	42.128	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	477	ARG	1	0.846	0.909	39.261	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	478	ILE	0	0.003	0.003	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	479	GLY	0	0.060	0.032	33.164	0.006	0.006	0.000	0.000	0.000	0.000
166	A	480	SER	0	-0.036	-0.037	28.446	0.008	0.008	0.000	0.000	0.000	0.000
167	A	481	ILE	0	-0.005	-0.003	29.241	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	482	THR	0	-0.002	0.019	24.322	0.013	0.013	0.000	0.000	0.000	0.000
169	A	483	VAL	0	-0.022	-0.018	25.489	0.000	0.000	0.000	0.000	0.000	0.000
170	A	484	LYS	1	0.844	0.916	23.252	0.214	0.214	0.000	0.000	0.000	0.000
171	A	485	ILE	0	-0.019	-0.016	22.932	0.012	0.012	0.000	0.000	0.000	0.000
172	A	486	SER	0	0.014	0.000	24.689	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	487	ASP	-1	-0.827	-0.912	22.718	-0.257	-0.257	0.000	0.000	0.000	0.000
174	A	488	ASP	-1	-0.921	-0.949	23.053	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	489	VAL	0	-0.031	-0.007	24.550	0.018	0.018	0.000	0.000	0.000	0.000
176	A	490	ASN	0	0.014	-0.003	20.837	0.002	0.002	0.000	0.000	0.000	0.000
177	A	491	SER	0	0.085	0.034	19.024	0.028	0.028	0.000	0.000	0.000	0.000
178	A	492	THR	0	0.060	0.029	19.191	0.009	0.009	0.000	0.000	0.000	0.000
179	A	493	VAL	0	-0.030	-0.018	21.594	0.015	0.015	0.000	0.000	0.000	0.000
180	A	494	ALA	0	0.042	0.038	24.129	0.006	0.006	0.000	0.000	0.000	0.000
181	A	495	GLU	-1	-0.844	-0.921	21.141	0.052	0.052	0.000	0.000	0.000	0.000
182	A	496	LYS	1	0.936	0.968	24.750	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	497	SER	0	-0.018	-0.010	27.102	0.004	0.004	0.000	0.000	0.000	0.000
184	A	498	LEU	0	0.013	0.015	26.223	0.002	0.002	0.000	0.000	0.000	0.000
185	A	499	THR	0	-0.029	-0.029	26.955	0.007	0.007	0.000	0.000	0.000	0.000
186	A	500	GLU	-1	-0.809	-0.893	29.630	0.039	0.039	0.000	0.000	0.000	0.000
187	A	501	LEU	0	0.004	0.022	32.663	0.001	0.001	0.000	0.000	0.000	0.000
188	A	502	LEU	0	0.014	-0.006	30.378	0.001	0.001	0.000	0.000	0.000	0.000
189	A	503	LYS	1	0.770	0.860	31.751	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	504	SER	0	-0.002	0.001	35.038	0.001	0.001	0.000	0.000	0.000	0.000
191	A	505	LEU	0	-0.039	-0.017	36.726	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	506	HIS	1	0.742	0.858	35.028	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	507	GLY	0	0.014	0.022	38.468	0.003	0.003	0.000	0.000	0.000	0.000
194	A	508	LYS	1	0.821	0.901	37.001	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	509	LYS	1	0.927	0.951	27.674	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	510	ASP	-1	-0.779	-0.863	32.138	0.034	0.034	0.000	0.000	0.000	0.000
197	A	511	PHE	0	-0.008	0.005	29.053	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	512	PHE	0	-0.041	-0.005	23.712	0.012	0.012	0.000	0.000	0.000	0.000
199	A	513	ILE	0	0.035	0.015	22.564	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	514	MET	0	-0.032	-0.003	20.157	0.026	0.026	0.000	0.000	0.000	0.000
201	A	515	ASN	0	0.033	-0.006	17.885	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	516	SER	0	0.030	0.022	12.391	0.051	0.051	0.000	0.000	0.000	0.000
203	A	517	ASP	-1	-0.809	-0.912	13.293	0.334	0.334	0.000	0.000	0.000	0.000
204	A	518	THR	0	0.044	0.019	14.988	0.063	0.063	0.000	0.000	0.000	0.000
205	A	519	ILE	0	-0.011	0.009	11.731	0.049	0.049	0.000	0.000	0.000	0.000
206	A	520	LYS	1	0.800	0.904	9.790	-0.440	-0.440	0.000	0.000	0.000	0.000
207	A	521	GLN	0	-0.018	-0.009	11.838	0.139	0.139	0.000	0.000	0.000	0.000
208	A	522	THR	0	-0.042	-0.026	14.695	0.009	0.009	0.000	0.000	0.000	0.000
209	A	523	ILE	0	-0.052	-0.019	8.301	0.022	0.022	0.000	0.000	0.000	0.000
210	A	524	GLU	-1	-0.849	-0.936	10.658	0.836	0.836	0.000	0.000	0.000	0.000
211	A	525	ASN	0	-0.065	-0.030	12.122	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	526	THR	0	-0.075	-0.035	12.836	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	527	THR	0	-0.028	-0.014	13.053	0.087	0.087	0.000	0.000	0.000	0.000
214	A	528	GLY	0	-0.007	0.002	11.668	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:307:GLN)