FMO DATABASE

FMODB ID: QYY5Y

Calculation Name: 4TQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TQL

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2574258.890453
FMO2-HF: Nuclear repulsion	2475016.201116
FMO2-HF: Total energy	-99242.689336
FMO2-MP2: Total energy	-99523.899367

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:9:TYR)

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

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.
-34.264	-22.865	21.469	-10.294	-22.567	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.017

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	GLN	0	0.046	0.027	3.177	-4.018	-1.633	-0.004	-1.082	-1.299	0.003
4	A	12	MET	0	-0.012	0.019	2.883	-1.144	0.195	0.199	-0.401	-1.137	0.000
5	A	13	VAL	0	-0.020	-0.005	2.835	-2.383	-0.670	2.552	-0.968	-3.298	0.010
6	A	14	GLN	0	-0.021	-0.026	5.298	-0.506	-0.348	-0.001	-0.013	-0.143	0.000
7	A	15	GLU	-1	-0.777	-0.895	8.011	-0.394	-0.394	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.013	0.009	4.646	-0.112	-0.010	-0.001	-0.002	-0.098	0.000
9	A	17	GLU	-1	-0.841	-0.923	8.431	0.424	0.424	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.876	0.938	10.435	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.030	-0.012	11.399	0.016	0.016	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.916	0.946	10.505	0.052	0.052	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.854	-0.920	13.529	0.090	0.090	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.873	0.932	13.599	0.345	0.345	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.026	-0.004	13.570	0.000	0.000	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.783	-0.895	17.869	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.836	0.925	19.287	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.003	0.002	20.081	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.002	-0.006	22.091	0.013	0.013	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.881	0.917	22.552	0.009	0.009	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.911	-0.939	25.144	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	30	MET	0	-0.031	-0.006	26.806	0.002	0.002	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.032	-0.022	27.116	0.004	0.004	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.843	-0.908	29.640	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.049	-0.028	31.429	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.021	-0.012	30.555	0.004	0.004	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.032	0.013	33.773	0.003	0.003	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.911	0.945	33.902	0.032	0.032	0.000	0.000	0.000	0.000
29	A	37	ALA	0	0.020	0.015	37.198	0.002	0.002	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.008	-0.013	36.417	0.002	0.002	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.886	-0.937	39.956	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.036	-0.025	41.473	0.003	0.003	0.000	0.000	0.000	0.000
33	A	41	MET	0	-0.019	0.015	39.592	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.922	0.962	44.285	0.015	0.015	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.889	0.929	43.664	0.020	0.020	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.042	0.033	46.167	0.001	0.001	0.000	0.000	0.000	0.000
37	A	45	PHE	0	-0.039	-0.015	48.704	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.017	-0.025	50.003	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	GLU	-1	-0.918	-0.946	52.108	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.090	0.033	53.325	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.789	0.885	54.704	0.015	0.015	0.000	0.000	0.000	0.000
42	A	50	GLN	0	-0.007	-0.018	55.379	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.804	-0.890	58.188	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.030	-0.018	58.612	0.000	0.000	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.861	-0.923	60.207	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.889	0.944	59.696	0.016	0.016	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.039	0.019	64.066	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.020	-0.014	63.688	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.895	-0.947	66.744	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.916	-0.949	68.657	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.014	-0.006	67.401	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.839	0.912	71.320	0.009	0.009	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.873	0.923	70.480	0.010	0.010	0.000	0.000	0.000	0.000
54	A	62	LEU	0	0.007	0.008	73.197	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.004	0.008	75.836	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.784	-0.904	77.013	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.906	-0.956	78.983	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.041	0.018	80.332	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.880	0.944	81.827	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.935	0.974	80.590	0.008	0.008	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.896	0.941	85.341	0.011	0.011	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.030	0.001	84.483	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.882	-0.933	87.266	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	72	GLN	0	0.034	0.003	89.376	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	MET	0	-0.037	-0.006	88.609	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.022	0.015	89.685	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.003	0.014	93.616	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	GLN	0	-0.019	-0.019	93.604	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	ILE	0	-0.012	-0.007	94.491	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.868	0.932	94.275	0.007	0.007	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.015	0.002	99.585	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	GLY	0	-0.069	-0.035	101.159	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.040	0.004	102.199	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.755	-0.874	104.723	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.887	0.941	100.058	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	GLN	0	-0.052	-0.031	101.520	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.974	0.991	99.981	0.007	0.007	0.000	0.000	0.000	0.000
78	A	86	MET	0	-0.012	0.002	98.783	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.835	-0.917	96.905	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.806	-0.882	95.776	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.043	-0.027	94.566	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.015	-0.009	92.490	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.828	0.921	91.081	0.013	0.013	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.860	0.902	90.166	0.010	0.010	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.007	-0.005	88.196	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.977	0.977	86.461	0.014	0.014	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.824	-0.892	85.335	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.818	-0.882	83.702	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	97	MET	0	0.001	-0.001	81.579	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.846	0.922	79.671	0.019	0.019	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.901	0.940	79.718	0.012	0.012	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.001	-0.006	76.872	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.867	0.936	73.837	0.020	0.020	0.000	0.000	0.000	0.000
94	A	102	ASP	-1	-0.797	-0.884	74.878	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.759	0.888	73.966	0.013	0.013	0.000	0.000	0.000	0.000
96	A	104	MET	0	-0.032	-0.015	71.485	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.846	-0.918	70.063	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.945	0.969	69.343	0.019	0.019	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.059	-0.026	67.029	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	LEU	0	-0.001	-0.004	65.488	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.890	-0.933	64.305	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.907	0.948	63.462	0.019	0.019	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.001	-0.002	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.909	0.963	59.633	0.032	0.032	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.043	0.016	58.601	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.061	0.038	56.760	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.061	-0.027	52.660	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	116	GLN	0	0.000	0.001	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.845	-0.906	53.074	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.017	-0.019	50.986	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	LYN	0	0.028	0.038	49.277	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.008	-0.002	48.173	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.840	0.922	47.369	0.033	0.033	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.018	-0.006	44.797	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.868	-0.931	43.407	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.921	0.969	42.765	0.055	0.055	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.005	-0.003	40.817	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.011	0.011	38.837	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.920	0.962	37.827	0.087	0.087	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.030	0.006	37.198	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.020	0.015	34.425	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.945	0.968	33.169	0.091	0.091	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.830	-0.888	32.542	-0.164	-0.164	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.828	-0.896	31.525	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	133	MET	0	0.011	-0.002	27.513	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.866	0.910	27.687	0.151	0.151	0.000	0.000	0.000	0.000
127	A	135	LYS	1	0.811	0.899	27.418	0.115	0.115	0.000	0.000	0.000	0.000
128	A	136	MET	0	-0.039	-0.027	24.072	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.935	0.959	22.571	0.333	0.333	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.887	-0.949	22.424	-0.351	-0.351	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.887	0.954	22.189	0.148	0.148	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.017	-0.003	18.773	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.807	-0.890	17.692	-0.500	-0.500	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.875	0.941	18.354	0.322	0.322	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.006	-0.010	14.738	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.028	0.006	12.686	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.913	0.961	13.878	0.383	0.383	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.824	-0.902	14.475	-0.576	-0.576	0.000	0.000	0.000	0.000
139	A	147	MET	0	-0.017	-0.005	9.042	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	148	LYS	1	0.969	0.980	10.082	0.720	0.720	0.000	0.000	0.000	0.000
141	A	149	GLN	0	-0.011	0.001	12.203	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.930	0.964	9.241	0.757	0.757	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.030	-0.006	7.524	-0.191	-0.191	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.846	-0.922	8.787	-1.024	-1.024	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.933	-0.965	10.129	-0.863	-0.863	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.049	-0.043	4.373	-0.146	-0.026	-0.001	-0.010	-0.109	0.000
147	A	155	LYS	1	0.869	0.932	7.693	1.263	1.263	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.866	0.946	10.294	0.956	0.956	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.917	0.962	9.746	0.826	0.826	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.043	-0.013	6.392	0.229	0.229	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.867	-0.936	9.025	-1.005	-1.005	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.023	0.003	9.585	0.163	0.163	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.918	-0.966	5.440	-2.150	-2.150	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.870	-0.948	8.253	-0.886	-0.886	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.866	-0.925	6.620	0.726	0.726	0.000	0.000	0.000	0.000
156	A	164	LEU	0	0.003	-0.014	2.475	-1.914	-0.048	0.968	-0.610	-2.223	-0.002
157	A	165	LEU	0	0.057	0.039	4.780	-1.356	-1.120	0.000	-0.013	-0.223	0.000
158	A	166	GLU	-1	-0.764	-0.879	6.672	-2.239	-2.239	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.784	0.887	2.450	-4.472	-2.955	5.156	-1.752	-4.920	0.009
160	A	168	ILE	0	-0.029	-0.014	1.973	-20.005	-18.403	9.874	-4.540	-6.935	-0.049
161	A	169	LYS	1	0.817	0.882	3.368	3.184	3.184	0.033	0.136	-0.169	0.000
162	A	170	LYS	1	0.979	1.008	5.431	1.671	1.671	0.000	0.000	0.000	0.000
163	A	171	ASN	0	-0.030	-0.021	2.440	-2.443	-2.129	2.695	-1.039	-1.969	0.003
164	A	172	ILE	0	0.010	0.003	5.294	1.024	1.071	-0.001	0.000	-0.044	0.000
165	A	173	ASP	-1	-0.846	-0.913	8.141	-0.763	-0.763	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.887	-0.940	8.222	-0.256	-0.256	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.010	-0.011	8.187	0.295	0.295	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.890	0.939	11.191	0.924	0.924	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.897	0.933	12.127	0.671	0.671	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.027	0.007	12.702	0.081	0.081	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.036	0.013	15.300	0.065	0.065	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.897	-0.955	17.528	-0.366	-0.366	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.823	-0.895	18.529	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.022	-0.016	18.304	0.036	0.036	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.005	0.001	20.873	0.029	0.029	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.837	0.908	23.176	0.226	0.226	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.898	0.954	20.785	0.140	0.140	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.002	0.008	25.640	0.018	0.018	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.830	-0.919	27.482	-0.176	-0.176	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.920	-0.958	27.699	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.036	-0.031	29.273	0.019	0.019	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.005	0.005	31.770	0.008	0.008	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.770	0.879	31.561	0.149	0.149	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.750	-0.835	34.865	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.014	-0.004	36.136	0.007	0.007	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.795	0.870	37.808	0.079	0.079	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.862	0.914	38.823	0.051	0.051	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.028	-0.014	39.088	0.005	0.005	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.049	0.017	42.245	0.004	0.004	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.772	-0.875	43.079	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.043	-0.025	45.238	0.005	0.005	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.009	-0.014	45.335	0.004	0.004	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.053	0.036	48.432	0.002	0.002	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.951	0.979	49.946	0.035	0.035	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.859	0.913	50.588	0.025	0.025	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.054	0.039	52.938	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	LYS	1	0.922	0.934	52.427	0.045	0.045	0.000	0.000	0.000	0.000
198	A	206	GLN	0	-0.011	-0.004	55.107	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.002	0.012	56.081	0.002	0.002	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.039	0.019	57.717	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.851	-0.919	60.473	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.842	0.935	61.984	0.017	0.017	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.075	0.021	63.373	0.001	0.001	0.000	0.000	0.000	0.000
204	A	212	LYS	1	0.893	0.928	64.624	0.027	0.027	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.050	0.042	66.652	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	VAL	0	-0.053	-0.025	67.322	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.038	0.010	69.455	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.838	-0.934	70.958	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.809	-0.884	72.510	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.069	-0.032	72.844	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	ILE	0	0.042	0.016	75.526	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	LYS	1	0.877	0.931	77.020	0.014	0.014	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.847	0.926	75.424	0.012	0.012	0.000	0.000	0.000	0.000
214	A	222	ILE	0	-0.006	-0.012	79.857	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.034	0.020	80.243	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	GLN	0	0.037	0.031	80.921	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.018	-0.004	83.707	0.001	0.001	0.000	0.000	0.000	0.000
218	A	226	ILE	0	0.006	-0.004	85.613	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.889	-0.952	85.390	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.853	0.923	86.975	0.011	0.011	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.028	0.005	90.598	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.905	0.951	92.023	0.012	0.012	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.847	-0.912	92.428	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.069	-0.038	93.467	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.023	0.004	96.385	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.861	-0.928	96.837	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.810	0.900	96.107	0.009	0.009	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.014	-0.006	100.795	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.037	-0.019	102.077	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	LYS	1	0.906	0.973	103.707	0.007	0.007	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.004	0.011	105.484	0.000	0.000	0.000	0.000	0.000	0.000

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