FMO DATABASE

FMODB ID: NLKKQ

Calculation Name: 3THI-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3THI

Chain ID: A

ChEMBL ID:

UniProt ID: P45741

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6085233.809908
FMO2-HF: Nuclear repulsion	5944135.305405
FMO2-HF: Total energy	-141098.504503
FMO2-MP2: Total energy	-141513.876107

3D Structure Molmil

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:9:ILE)

Summations of interaction energy for fragment #1(A:9:ILE)

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.
-222.25	-210.114	6.632	-5.993	-12.771	-0.067

Interaction energy analysis for fragmet #1(A:9:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.907

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	11	LEU	0	0.027	0.032	2.845	-2.235	0.743	0.446	-1.077	-2.347	-0.007
4	A	12	LYS	1	0.827	0.915	4.567	26.703	26.730	-0.001	-0.010	-0.015	0.000
31	A	39	GLY	0	-0.056	-0.021	5.100	-0.062	-0.005	-0.001	-0.010	-0.046	0.000
32	A	40	VAL	0	-0.062	-0.029	2.451	-30.854	-26.585	1.631	-2.299	-3.600	-0.028
33	A	41	LYS	1	0.956	0.988	3.629	46.299	46.902	0.001	-0.189	-0.415	0.000
34	A	42	LEU	0	0.048	0.028	5.092	-3.025	-2.982	-0.001	-0.009	-0.032	0.000
274	A	282	HIS	0	-0.026	-0.021	2.780	-10.068	-6.412	2.830	-2.001	-4.485	-0.029
275	A	283	PRO	0	0.041	0.019	5.377	-0.068	-0.053	-0.001	0.000	-0.013	0.000
277	A	285	LEU	0	-0.048	-0.013	2.421	-1.332	-0.844	1.728	-0.398	-1.818	-0.003
5	A	13	VAL	0	0.004	-0.009	8.329	0.548	0.548	0.000	0.000	0.000	0.000
6	A	14	ALA	0	0.020	0.025	10.767	0.752	0.752	0.000	0.000	0.000	0.000
7	A	15	ILE	0	0.002	-0.008	14.571	0.001	0.001	0.000	0.000	0.000	0.000
8	A	16	TYR	0	0.033	0.005	16.895	0.247	0.247	0.000	0.000	0.000	0.000
9	A	17	PRO	0	0.023	0.016	20.456	0.140	0.140	0.000	0.000	0.000	0.000
10	A	18	TYR	0	-0.104	-0.051	22.498	0.427	0.427	0.000	0.000	0.000	0.000
11	A	19	VAL	0	0.008	0.009	22.989	0.287	0.287	0.000	0.000	0.000	0.000
12	A	20	PRO	0	-0.039	-0.030	26.072	0.008	0.008	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.794	-0.889	24.669	-12.145	-12.145	0.000	0.000	0.000	0.000
14	A	22	PRO	0	0.077	0.032	21.525	-0.419	-0.419	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.006	0.009	20.235	-0.836	-0.836	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.752	0.834	20.187	10.760	10.760	0.000	0.000	0.000	0.000
17	A	25	PHE	0	0.037	0.017	18.781	-0.481	-0.481	0.000	0.000	0.000	0.000
18	A	26	GLN	0	-0.003	0.003	15.024	-0.258	-0.258	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.035	-0.022	15.586	-1.251	-1.251	0.000	0.000	0.000	0.000
20	A	28	ALA	0	-0.007	0.003	17.122	-0.685	-0.685	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.017	0.003	12.263	-0.633	-0.633	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.034	-0.015	11.163	-1.685	-1.685	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.793	-0.847	12.928	-18.695	-18.695	0.000	0.000	0.000	0.000
24	A	32	GLN	0	0.056	0.005	14.777	-1.146	-1.146	0.000	0.000	0.000	0.000
25	A	33	TRP	0	0.007	0.009	5.527	0.834	0.834	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.002	-0.019	10.122	0.088	0.088	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.783	0.871	11.501	16.488	16.488	0.000	0.000	0.000	0.000
28	A	36	GLN	0	-0.081	-0.045	11.883	1.126	1.126	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.847	-0.903	6.129	-37.219	-37.219	0.000	0.000	0.000	0.000
30	A	38	PRO	0	0.001	0.012	7.252	-4.121	-4.121	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.986	-1.003	7.697	-27.187	-27.187	0.000	0.000	0.000	0.000
36	A	44	PHE	0	0.012	-0.003	9.524	0.432	0.432	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.056	-0.029	12.141	0.223	0.223	0.000	0.000	0.000	0.000
38	A	46	ASP	-1	-0.917	-0.951	14.562	-14.566	-14.566	0.000	0.000	0.000	0.000
39	A	47	TRP	0	-0.051	-0.060	17.020	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.716	-0.835	18.823	-11.719	-11.719	0.000	0.000	0.000	0.000
41	A	49	SER	0	0.038	0.045	21.748	0.093	0.093	0.000	0.000	0.000	0.000
42	A	50	TYR	0	-0.076	-0.080	22.864	0.572	0.572	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.122	-0.081	25.256	0.278	0.278	0.000	0.000	0.000	0.000
44	A	52	ALA	0	-0.031	-0.011	21.481	0.170	0.170	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.708	-0.827	21.568	-11.974	-11.974	0.000	0.000	0.000	0.000
46	A	54	PRO	0	-0.002	0.008	16.326	-0.242	-0.242	0.000	0.000	0.000	0.000
47	A	55	PRO	0	-0.004	0.008	14.694	0.210	0.210	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.860	-0.930	14.078	-17.326	-17.326	0.000	0.000	0.000	0.000
49	A	57	ASP	-1	-0.875	-0.928	10.277	-22.786	-22.786	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.000	0.008	9.818	-2.113	-2.113	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.789	-0.869	6.429	-32.850	-32.850	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.005	-0.004	8.561	0.981	0.981	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.006	0.000	11.058	0.036	0.036	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.028	0.003	14.531	0.400	0.400	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.029	-0.015	17.821	0.276	0.276	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.749	-0.853	20.813	-10.536	-10.536	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.010	-0.036	24.587	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.069	-0.025	25.982	0.195	0.195	0.000	0.000	0.000	0.000
59	A	67	PHE	0	-0.002	-0.009	24.528	0.284	0.284	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.007	0.015	22.070	-0.241	-0.241	0.000	0.000	0.000	0.000
61	A	69	SER	0	0.004	-0.027	24.442	-0.285	-0.285	0.000	0.000	0.000	0.000
62	A	70	HIS	0	-0.047	-0.019	24.944	0.198	0.198	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.024	-0.021	20.739	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.006	0.006	21.609	-0.456	-0.456	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.788	-0.877	23.106	-10.489	-10.489	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.054	-0.024	23.981	0.174	0.174	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.012	0.002	21.420	-0.228	-0.228	0.000	0.000	0.000	0.000
68	A	76	TYR	0	-0.045	-0.025	18.409	-0.709	-0.709	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.044	-0.009	16.644	-0.978	-0.978	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.021	-0.018	12.058	0.392	0.392	0.000	0.000	0.000	0.000
71	A	79	PRO	0	-0.014	0.014	15.881	-0.266	-0.266	0.000	0.000	0.000	0.000
72	A	80	PHE	0	-0.038	-0.025	14.524	-1.114	-1.114	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.027	0.004	18.227	0.886	0.886	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.039	-0.042	20.061	-0.390	-0.390	0.000	0.000	0.000	0.000
75	A	83	GLN	0	-0.066	-0.033	17.993	0.626	0.626	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.820	-0.902	15.541	-16.802	-16.802	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.023	-0.007	16.667	-0.463	-0.463	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.882	-0.939	16.434	-16.616	-16.616	0.000	0.000	0.000	0.000
79	A	87	GLN	0	-0.021	-0.013	19.654	0.558	0.558	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.048	0.026	23.264	0.171	0.171	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.928	-0.976	24.378	-11.367	-11.367	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.764	-0.866	25.874	-11.095	-11.095	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.029	0.000	23.364	0.014	0.014	0.000	0.000	0.000	0.000
84	A	92	LEU	0	0.010	0.011	26.600	0.397	0.397	0.000	0.000	0.000	0.000
85	A	93	PRO	0	0.006	-0.008	29.189	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	94	PHE	0	-0.013	-0.013	30.503	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.040	0.019	27.117	0.003	0.003	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.002	0.001	24.095	-0.247	-0.247	0.000	0.000	0.000	0.000
89	A	97	GLN	0	-0.005	-0.004	26.448	-0.300	-0.300	0.000	0.000	0.000	0.000
90	A	98	GLY	0	0.038	0.016	28.773	0.009	0.009	0.000	0.000	0.000	0.000
91	A	99	ALA	0	0.031	0.026	23.194	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	100	LYS	1	0.834	0.917	23.909	10.018	10.018	0.000	0.000	0.000	0.000
93	A	101	ARG	1	0.775	0.845	25.492	10.401	10.401	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.016	-0.013	25.842	0.046	0.046	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.024	-0.003	27.662	0.039	0.039	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.892	-0.919	22.009	-12.695	-12.695	0.000	0.000	0.000	0.000
97	A	105	VAL	0	-0.009	-0.003	20.658	0.334	0.334	0.000	0.000	0.000	0.000
98	A	106	TYR	0	0.002	-0.032	19.450	-0.635	-0.635	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.026	0.021	18.489	-0.590	-0.590	0.000	0.000	0.000	0.000
100	A	108	LEU	0	-0.032	-0.004	16.295	0.776	0.776	0.000	0.000	0.000	0.000
101	A	109	PRO	0	-0.034	-0.017	19.788	-0.289	-0.289	0.000	0.000	0.000	0.000
102	A	110	GLN	0	-0.013	-0.005	17.924	0.163	0.163	0.000	0.000	0.000	0.000
103	A	111	ILE	0	-0.026	-0.013	21.824	0.331	0.331	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.025	-0.007	24.848	0.099	0.099	0.000	0.000	0.000	0.000
105	A	113	CYS	0	-0.019	-0.027	28.353	0.151	0.151	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.053	0.022	30.901	0.126	0.126	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.030	-0.017	34.663	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.008	0.006	37.095	0.074	0.074	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.029	-0.017	40.135	0.061	0.061	0.000	0.000	0.000	0.000
110	A	118	PHE	0	0.048	0.008	37.756	0.070	0.070	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.046	-0.028	43.873	0.234	0.234	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.840	0.902	46.626	6.384	6.384	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.902	0.955	48.800	6.559	6.559	0.000	0.000	0.000	0.000
114	A	122	GLY	0	0.020	0.011	50.152	0.051	0.051	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.815	-0.878	51.945	-5.710	-5.710	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.049	0.008	52.713	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.887	0.938	54.419	5.233	5.233	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.038	0.015	49.334	0.039	0.039	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.075	0.043	49.751	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	128	GLN	0	-0.069	-0.036	50.495	0.022	0.022	0.000	0.000	0.000	0.000
121	A	129	VAL	0	-0.048	-0.010	49.438	0.080	0.080	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.804	-0.876	48.327	-6.419	-6.419	0.000	0.000	0.000	0.000
123	A	131	ASN	0	0.005	0.004	47.522	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.033	0.015	46.469	0.120	0.120	0.000	0.000	0.000	0.000
125	A	133	TYR	0	-0.017	-0.012	49.358	0.152	0.152	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.916	-0.958	52.327	-5.793	-5.793	0.000	0.000	0.000	0.000
127	A	135	LEU	0	0.039	0.011	47.839	0.092	0.092	0.000	0.000	0.000	0.000
128	A	136	TYR	0	0.033	-0.002	51.982	0.120	0.120	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.891	0.947	54.263	5.517	5.517	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.811	0.924	54.265	5.613	5.613	0.000	0.000	0.000	0.000
131	A	139	ILE	0	-0.054	-0.035	50.878	0.053	0.053	0.000	0.000	0.000	0.000
132	A	140	GLY	0	-0.012	0.016	55.272	0.040	0.040	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.026	-0.037	54.617	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	142	SER	0	-0.019	0.003	52.319	0.095	0.095	0.000	0.000	0.000	0.000
135	A	143	HIS	0	-0.033	-0.027	54.476	0.075	0.075	0.000	0.000	0.000	0.000
136	A	144	SER	0	-0.071	-0.065	54.777	0.078	0.078	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.751	-0.858	51.259	-6.231	-6.231	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.056	-0.004	51.186	0.023	0.023	0.000	0.000	0.000	0.000
139	A	147	ILE	0	0.008	0.023	45.317	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.021	0.014	46.143	0.007	0.007	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.078	0.020	47.651	0.152	0.152	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.025	-0.001	50.579	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	151	GLN	0	0.016	0.007	52.213	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	152	ASN	0	-0.028	-0.021	52.121	0.034	0.034	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.910	0.954	52.985	5.607	5.607	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.072	0.048	52.080	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.040	-0.019	45.553	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	156	LEU	0	-0.023	-0.001	43.784	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.045	0.009	41.584	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.010	0.004	36.159	0.222	0.222	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.005	0.006	39.380	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.046	0.051	38.233	0.077	0.077	0.000	0.000	0.000	0.000
153	A	161	GLY	0	0.030	0.014	36.235	-0.207	-0.207	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.025	-0.021	36.690	0.162	0.162	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.080	0.025	31.605	0.242	0.242	0.000	0.000	0.000	0.000
156	A	164	THR	0	0.039	0.041	34.892	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.834	0.920	36.217	7.649	7.649	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.006	-0.005	36.457	0.129	0.129	0.000	0.000	0.000	0.000
159	A	167	SER	0	0.013	0.004	34.051	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	168	MET	0	0.030	0.010	36.209	0.119	0.119	0.000	0.000	0.000	0.000
161	A	169	TYR	0	-0.007	-0.007	39.169	0.258	0.258	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.016	0.003	36.474	0.175	0.175	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.828	-0.891	35.759	-8.372	-8.372	0.000	0.000	0.000	0.000
164	A	172	ALA	0	0.033	0.011	39.049	0.137	0.137	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.034	-0.022	41.948	0.230	0.230	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.007	0.036	37.657	0.125	0.125	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.796	-0.884	41.936	-7.103	-7.103	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.126	-0.079	44.389	0.210	0.210	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.100	-0.072	44.266	0.143	0.143	0.000	0.000	0.000	0.000
170	A	178	GLY	0	-0.015	-0.012	45.639	0.104	0.104	0.000	0.000	0.000	0.000
171	A	179	GLN	0	-0.057	-0.026	43.200	-0.080	-0.080	0.000	0.000	0.000	0.000
172	A	180	TYR	0	0.007	-0.008	33.029	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.028	-0.020	37.630	0.005	0.005	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.816	-0.902	31.066	-9.740	-9.740	0.000	0.000	0.000	0.000
175	A	183	TYR	0	-0.036	-0.055	33.510	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.792	-0.881	32.664	-9.125	-9.125	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.062	-0.021	34.854	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	186	LEU	0	0.014	0.010	34.062	0.105	0.105	0.000	0.000	0.000	0.000
179	A	187	PRO	0	-0.027	-0.001	38.326	0.153	0.153	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.004	-0.012	41.943	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.008	0.003	40.686	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.916	-0.941	44.915	-5.999	-5.999	0.000	0.000	0.000	0.000
183	A	191	PRO	0	-0.031	-0.014	48.647	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.009	0.005	45.434	-0.123	-0.123	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.058	0.019	47.060	0.186	0.186	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.813	-0.920	48.903	-5.899	-5.899	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.847	0.930	50.122	5.937	5.937	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.040	0.044	44.180	0.019	0.019	0.000	0.000	0.000	0.000
189	A	197	ILE	0	0.039	0.023	46.445	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.878	0.925	48.633	5.760	5.760	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.033	0.019	48.179	0.034	0.034	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.021	0.000	42.743	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	201	ARG	1	0.900	0.944	46.530	6.021	6.021	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.060	-0.015	49.800	0.082	0.082	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.004	-0.004	43.885	0.043	0.043	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.074	0.027	45.655	0.006	0.006	0.000	0.000	0.000	0.000
197	A	205	ASN	0	-0.009	0.021	48.284	0.124	0.124	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.005	0.010	48.999	0.117	0.117	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.032	-0.001	47.057	0.031	0.031	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.011	0.003	49.098	0.042	0.042	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.936	-0.967	48.248	-6.364	-6.364	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.948	0.957	46.856	6.144	6.144	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.032	-0.011	45.659	-0.186	-0.186	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.006	0.011	43.938	-0.211	-0.211	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.024	-0.009	42.331	-0.345	-0.345	0.000	0.000	0.000	0.000
206	A	214	TYR	0	-0.013	0.004	41.213	-0.164	-0.164	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.014	0.002	36.370	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.025	0.004	36.703	0.190	0.190	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.956	-0.987	37.257	-7.710	-7.710	0.000	0.000	0.000	0.000
210	A	218	ASP	-1	-0.870	-0.938	35.017	-8.722	-8.722	0.000	0.000	0.000	0.000
211	A	219	GLY	0	-0.013	0.000	32.801	-0.311	-0.311	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.794	-0.878	32.666	-9.025	-9.025	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.000	-0.008	31.889	0.308	0.308	0.000	0.000	0.000	0.000
214	A	222	TYR	0	0.036	0.009	29.488	0.190	0.190	0.000	0.000	0.000	0.000
215	A	223	VAL	0	0.019	0.017	35.365	0.237	0.237	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.818	0.907	38.487	7.829	7.829	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.041	0.027	37.945	0.204	0.204	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.043	-0.028	39.559	0.160	0.160	0.000	0.000	0.000	0.000
219	A	227	TRP	0	0.009	-0.009	41.216	0.219	0.219	0.000	0.000	0.000	0.000
220	A	228	PHE	0	0.006	0.005	43.249	0.188	0.188	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.021	0.013	42.688	0.164	0.164	0.000	0.000	0.000	0.000
222	A	230	GLN	0	-0.053	-0.024	44.741	0.072	0.072	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.023	0.023	47.110	0.163	0.163	0.000	0.000	0.000	0.000
224	A	232	SER	0	-0.064	-0.053	47.300	0.117	0.117	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.076	0.047	47.996	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.716	0.836	49.463	5.818	5.818	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.006	0.000	47.689	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	236	PHE	0	-0.002	-0.005	38.627	0.042	0.042	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.012	-0.001	40.945	0.008	0.008	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.024	0.004	38.221	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	239	TYR	0	0.056	0.036	32.450	0.093	0.093	0.000	0.000	0.000	0.000
232	A	240	SER	0	0.027	0.023	32.556	0.161	0.161	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.754	-0.873	29.698	-9.578	-9.578	0.000	0.000	0.000	0.000
234	A	242	SER	0	-0.070	-0.052	32.547	0.015	0.015	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.035	-0.018	35.736	0.230	0.230	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.007	0.045	29.879	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.773	0.872	34.079	8.652	8.652	0.000	0.000	0.000	0.000
238	A	246	MET	0	-0.077	-0.026	36.141	0.243	0.243	0.000	0.000	0.000	0.000
239	A	247	GLY	0	0.064	0.044	37.485	0.201	0.201	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.825	-0.893	38.460	-7.647	-7.647	0.000	0.000	0.000	0.000
241	A	249	TYR	0	-0.075	-0.047	41.589	0.264	0.264	0.000	0.000	0.000	0.000
242	A	250	ALA	0	0.018	0.008	38.609	0.132	0.132	0.000	0.000	0.000	0.000
243	A	251	GLU	-1	-0.860	-0.931	39.739	-7.762	-7.762	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.090	-0.028	42.909	0.403	0.403	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.008	0.004	41.510	0.214	0.214	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.831	0.904	44.549	6.867	6.867	0.000	0.000	0.000	0.000
247	A	255	PHE	0	0.052	0.017	39.050	0.014	0.014	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.823	0.899	42.944	6.566	6.566	0.000	0.000	0.000	0.000
249	A	257	PRO	0	0.056	0.028	40.532	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	258	ILE	0	-0.052	-0.022	42.218	0.209	0.209	0.000	0.000	0.000	0.000
251	A	259	SER	0	0.027	0.003	43.239	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	260	SER	0	-0.044	-0.048	43.578	0.180	0.180	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.043	-0.045	45.573	0.217	0.217	0.000	0.000	0.000	0.000
254	A	262	ALA	0	0.006	-0.019	48.501	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	263	GLY	0	-0.058	-0.020	50.779	0.076	0.076	0.000	0.000	0.000	0.000
256	A	264	GLN	0	-0.040	-0.010	46.154	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.834	-0.889	43.681	-7.125	-7.125	0.000	0.000	0.000	0.000
258	A	266	ILE	0	-0.027	-0.004	38.998	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	267	PRO	0	-0.026	-0.009	38.304	-0.122	-0.122	0.000	0.000	0.000	0.000
260	A	268	LEU	0	0.000	0.011	35.341	-0.199	-0.199	0.000	0.000	0.000	0.000
261	A	269	PHE	0	-0.033	-0.010	31.328	0.038	0.038	0.000	0.000	0.000	0.000
262	A	270	TYR	0	-0.025	-0.024	29.210	-0.145	-0.145	0.000	0.000	0.000	0.000
263	A	271	SER	0	0.040	0.002	25.496	0.079	0.079	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.862	-0.908	22.468	-11.866	-11.866	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.016	-0.015	20.513	-0.186	-0.186	0.000	0.000	0.000	0.000
266	A	274	VAL	0	0.011	0.000	14.394	-0.343	-0.343	0.000	0.000	0.000	0.000
267	A	275	SER	0	0.001	-0.024	16.033	0.349	0.349	0.000	0.000	0.000	0.000
268	A	276	VAL	0	-0.001	0.004	10.549	-1.095	-1.095	0.000	0.000	0.000	0.000
269	A	277	ASN	0	-0.007	-0.011	11.509	1.975	1.975	0.000	0.000	0.000	0.000
270	A	278	SER	0	-0.075	-0.054	12.371	-1.167	-1.167	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.846	0.910	12.722	16.327	16.327	0.000	0.000	0.000	0.000
272	A	280	THR	0	-0.035	-0.026	7.118	-1.926	-1.926	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.020	-0.016	5.487	0.685	0.685	0.000	0.000	0.000	0.000
276	A	284	GLU	-1	-0.844	-0.935	8.072	-20.790	-20.790	0.000	0.000	0.000	0.000
278	A	286	ALA	0	0.027	0.010	6.390	0.720	0.720	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.922	0.975	7.970	20.334	20.334	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.849	0.922	8.737	28.194	28.194	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.010	-0.007	7.273	1.155	1.155	0.000	0.000	0.000	0.000
282	A	290	ALA	0	0.029	0.004	10.090	1.453	1.453	0.000	0.000	0.000	0.000
283	A	291	ASN	0	-0.004	-0.021	13.094	2.193	2.193	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.002	0.007	12.391	0.857	0.857	0.000	0.000	0.000	0.000
285	A	293	MET	0	-0.024	0.001	12.646	0.609	0.609	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.020	0.027	15.329	0.944	0.944	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.028	-0.002	17.509	1.045	1.045	0.000	0.000	0.000	0.000
288	A	296	ALA	0	0.049	0.001	19.519	0.222	0.222	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.890	-0.934	20.244	-13.797	-13.797	0.000	0.000	0.000	0.000
290	A	298	THR	0	-0.048	-0.040	16.513	0.068	0.068	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.036	0.019	19.463	0.225	0.225	0.000	0.000	0.000	0.000
292	A	300	GLU	-1	-0.824	-0.910	22.133	-10.948	-10.948	0.000	0.000	0.000	0.000
293	A	301	GLN	0	-0.069	-0.043	19.984	0.315	0.315	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.026	0.022	20.672	0.105	0.105	0.000	0.000	0.000	0.000
295	A	303	LEU	0	-0.011	-0.001	22.608	0.436	0.436	0.000	0.000	0.000	0.000
296	A	304	ARG	1	0.804	0.875	26.251	11.095	11.095	0.000	0.000	0.000	0.000
297	A	305	PRO	0	-0.046	-0.007	27.079	-0.324	-0.324	0.000	0.000	0.000	0.000
298	A	306	GLN	0	-0.027	-0.038	23.991	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	307	ALA	0	-0.030	-0.010	27.192	-0.221	-0.221	0.000	0.000	0.000	0.000
300	A	308	ASP	-1	-0.897	-0.954	29.812	-9.347	-9.347	0.000	0.000	0.000	0.000
301	A	309	GLY	0	-0.048	-0.024	33.445	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	310	GLN	0	-0.028	0.001	27.191	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	311	TYR	0	-0.018	-0.027	32.472	0.132	0.132	0.000	0.000	0.000	0.000
304	A	312	PRO	0	0.022	0.008	30.369	-0.350	-0.350	0.000	0.000	0.000	0.000
305	A	313	GLN	0	-0.015	-0.038	24.219	0.482	0.482	0.000	0.000	0.000	0.000
306	A	314	TYR	0	-0.011	-0.026	29.531	0.127	0.127	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.030	0.037	25.349	0.237	0.237	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.017	0.015	29.281	0.095	0.095	0.000	0.000	0.000	0.000
309	A	317	PRO	0	0.042	0.029	26.223	-0.331	-0.331	0.000	0.000	0.000	0.000
310	A	318	ALA	0	-0.001	0.019	24.543	0.467	0.467	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.780	0.849	20.764	13.291	13.291	0.000	0.000	0.000	0.000
312	A	320	HIS	0	-0.029	-0.014	26.965	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	321	GLN	0	0.024	0.006	26.711	0.234	0.234	0.000	0.000	0.000	0.000
314	A	322	VAL	0	-0.007	0.004	24.933	0.062	0.062	0.000	0.000	0.000	0.000
315	A	323	TYR	0	-0.043	-0.041	28.110	0.336	0.336	0.000	0.000	0.000	0.000
316	A	324	GLU	-1	-0.948	-0.982	31.638	-9.401	-9.401	0.000	0.000	0.000	0.000
317	A	325	ALA	0	0.016	0.020	29.162	0.257	0.257	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.009	0.005	28.259	0.179	0.179	0.000	0.000	0.000	0.000
319	A	327	MET	0	-0.081	-0.041	31.928	0.351	0.351	0.000	0.000	0.000	0.000
320	A	328	GLN	0	-0.103	-0.042	33.113	0.468	0.468	0.000	0.000	0.000	0.000
321	A	329	ASP	-1	-0.838	-0.901	33.420	-9.198	-9.198	0.000	0.000	0.000	0.000
322	A	330	TYR	0	0.005	-0.004	31.619	0.055	0.055	0.000	0.000	0.000	0.000
323	A	331	PRO	0	0.041	0.015	36.453	-0.056	-0.056	0.000	0.000	0.000	0.000
324	A	332	ILE	0	0.026	0.015	36.571	0.046	0.046	0.000	0.000	0.000	0.000
325	A	333	TYR	0	0.004	-0.032	29.938	0.026	0.026	0.000	0.000	0.000	0.000
326	A	334	SER	0	0.004	0.008	35.506	-0.080	-0.080	0.000	0.000	0.000	0.000
327	A	335	GLU	-1	-0.957	-0.978	38.202	-7.302	-7.302	0.000	0.000	0.000	0.000
328	A	336	LEU	0	-0.032	-0.023	33.869	0.045	0.045	0.000	0.000	0.000	0.000
329	A	337	ALA	0	0.049	0.030	34.815	-0.083	-0.083	0.000	0.000	0.000	0.000
330	A	338	GLN	0	-0.037	-0.013	35.786	-0.084	-0.084	0.000	0.000	0.000	0.000
331	A	339	ILE	0	-0.050	-0.021	36.981	0.107	0.107	0.000	0.000	0.000	0.000
332	A	340	VAL	0	0.036	0.020	31.704	0.073	0.073	0.000	0.000	0.000	0.000
333	A	341	ASN	0	-0.012	-0.016	34.234	-0.159	-0.159	0.000	0.000	0.000	0.000
334	A	342	LYS	1	0.936	0.994	36.607	7.293	7.293	0.000	0.000	0.000	0.000
335	A	343	PRO	0	0.002	-0.014	37.990	-0.107	-0.107	0.000	0.000	0.000	0.000
336	A	344	SER	0	-0.050	-0.031	39.014	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	345	ASN	0	-0.038	-0.006	35.149	0.217	0.217	0.000	0.000	0.000	0.000
338	A	346	ARG	1	0.905	0.952	34.204	8.198	8.198	0.000	0.000	0.000	0.000
339	A	347	VAL	0	0.049	0.040	28.191	0.014	0.014	0.000	0.000	0.000	0.000
340	A	348	PHE	0	-0.003	0.003	31.491	0.251	0.251	0.000	0.000	0.000	0.000
341	A	349	ARG	1	0.787	0.889	27.780	9.856	9.856	0.000	0.000	0.000	0.000
342	A	350	LEU	0	-0.003	0.000	30.632	0.395	0.395	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.069	0.055	30.709	-0.287	-0.287	0.000	0.000	0.000	0.000
344	A	352	PRO	0	0.005	-0.008	29.435	-0.096	-0.096	0.000	0.000	0.000	0.000
345	A	353	GLU	-1	-0.902	-0.952	30.203	-9.258	-9.258	0.000	0.000	0.000	0.000
346	A	354	VAL	0	0.000	0.007	28.969	0.230	0.230	0.000	0.000	0.000	0.000
347	A	355	ARG	1	0.801	0.871	24.102	11.691	11.691	0.000	0.000	0.000	0.000
348	A	356	THR	0	-0.061	-0.017	31.339	0.047	0.047	0.000	0.000	0.000	0.000
349	A	357	TRP	0	0.066	0.015	34.704	0.124	0.124	0.000	0.000	0.000	0.000
350	A	358	LEU	0	0.010	-0.001	31.794	0.229	0.229	0.000	0.000	0.000	0.000
351	A	359	LYS	1	0.843	0.927	32.624	9.172	9.172	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.837	-0.924	37.092	-7.605	-7.605	0.000	0.000	0.000	0.000
353	A	361	ALA	0	0.028	0.009	38.744	0.203	0.203	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.899	0.945	37.117	8.272	8.272	0.000	0.000	0.000	0.000
355	A	363	GLN	0	-0.075	-0.040	40.757	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	364	VAL	0	0.044	0.032	43.695	0.149	0.149	0.000	0.000	0.000	0.000
357	A	365	LEU	0	0.009	-0.003	41.108	0.119	0.119	0.000	0.000	0.000	0.000
358	A	366	PRO	0	-0.056	-0.031	43.183	0.081	0.081	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.891	-0.935	45.800	-6.143	-6.143	0.000	0.000	0.000	0.000
360	A	368	ALA	0	-0.017	0.000	47.629	0.131	0.131	0.000	0.000	0.000	0.000
361	A	369	LEU	0	-0.092	-0.048	44.263	0.098	0.098	0.000	0.000	0.000	0.000
362	A	370	GLY	-1	-0.939	-0.959	48.665	-6.212	-6.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ILE)