FMO DATABASE

FMODB ID: JLK79

Calculation Name: 3BU8-A-Xray372

Preferred Name: Telomeric repeat-binding factor 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3BU8

Chain ID: A

ChEMBL ID: CHEMBL4296012

UniProt ID: Q15554

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2405228.025335
FMO2-HF: Nuclear repulsion	2321250.069883
FMO2-HF: Total energy	-83977.955452
FMO2-MP2: Total energy	-84220.616413

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:44:GLY)

Summations of interaction energy for fragment #1(A:44:GLY)

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.
0.025	1.703	0.36	0.065	-2.103	0.002

Interaction energy analysis for fragmet #1(A:44:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.019

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	46	ALA	0	0.045	0.009	2.723	0.269	1.319	0.360	0.218	-1.627	0.002
4	A	47	ARG	1	0.958	0.991	4.017	-0.642	-0.160	0.001	-0.131	-0.353	0.000
5	A	48	LEU	0	-0.036	-0.011	4.856	-0.199	-0.053	-0.001	-0.022	-0.123	0.000
6	A	49	GLU	-1	-0.777	-0.888	6.945	0.462	0.462	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.923	-0.957	8.547	0.964	0.964	0.000	0.000	0.000	0.000
8	A	51	ALA	0	-0.071	-0.044	9.549	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	52	VAL	0	0.028	0.012	11.230	0.006	0.006	0.000	0.000	0.000	0.000
10	A	53	ASN	0	-0.004	-0.018	12.297	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.913	0.973	11.402	-0.219	-0.219	0.000	0.000	0.000	0.000
12	A	55	TRP	0	-0.024	-0.010	14.552	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	56	VAL	0	0.022	0.013	17.011	0.001	0.001	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.015	0.009	18.651	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	58	LYS	1	0.858	0.910	18.731	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	59	PHE	0	-0.031	-0.004	21.748	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	60	TYR	0	0.068	0.014	21.771	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	61	PHE	0	0.043	0.021	24.669	0.002	0.002	0.000	0.000	0.000	0.000
19	A	62	HIS	0	0.002	-0.003	26.283	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	63	GLU	-1	-0.855	-0.935	27.760	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	64	ALA	0	0.001	0.011	29.129	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.021	0.005	30.437	0.000	0.000	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.843	0.932	32.211	0.009	0.009	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.032	-0.024	33.698	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	68	PHE	0	0.016	0.010	35.005	0.000	0.000	0.000	0.000	0.000	0.000
26	A	69	ARG	1	0.860	0.911	34.191	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	70	GLY	0	-0.060	-0.016	38.403	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.017	-0.016	40.118	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	72	ARG	1	0.816	0.919	34.867	0.002	0.002	0.000	0.000	0.000	0.000
30	A	73	TYR	0	0.018	-0.043	37.084	0.000	0.000	0.000	0.000	0.000	0.000
31	A	74	GLY	0	-0.009	0.007	36.733	0.002	0.002	0.000	0.000	0.000	0.000
32	A	75	ASP	-1	-0.796	-0.899	34.060	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	76	PHE	0	-0.034	-0.021	32.484	0.001	0.001	0.000	0.000	0.000	0.000
34	A	77	ARG	1	0.944	0.975	31.815	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	78	GLN	0	0.001	0.013	31.134	0.001	0.001	0.000	0.000	0.000	0.000
36	A	79	ILE	0	-0.011	-0.012	27.307	0.001	0.001	0.000	0.000	0.000	0.000
37	A	80	ARG	1	0.787	0.879	27.161	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	81	ASP	-1	-0.832	-0.921	27.205	0.039	0.039	0.000	0.000	0.000	0.000
39	A	82	ILE	0	-0.046	-0.004	22.803	0.005	0.005	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.063	-0.036	22.699	0.007	0.007	0.000	0.000	0.000	0.000
41	A	84	GLN	0	-0.009	0.002	22.532	0.026	0.026	0.000	0.000	0.000	0.000
42	A	85	ALA	0	0.012	0.010	21.611	0.014	0.014	0.000	0.000	0.000	0.000
43	A	86	LEU	0	-0.004	-0.024	16.916	0.015	0.015	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.036	-0.008	17.755	0.034	0.034	0.000	0.000	0.000	0.000
45	A	88	VAL	0	-0.022	0.007	17.450	0.028	0.028	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.847	0.932	10.809	-0.234	-0.234	0.000	0.000	0.000	0.000
47	A	90	PRO	0	-0.003	0.014	9.856	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	91	LEU	0	0.086	0.027	12.544	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	92	GLY	0	0.000	0.016	12.617	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.936	0.956	13.069	-0.345	-0.345	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.795	-0.925	16.414	0.108	0.108	0.000	0.000	0.000	0.000
52	A	95	HIS	0	0.038	0.015	18.632	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.011	-0.003	20.532	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	97	VAL	0	0.042	0.022	18.264	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	98	SER	0	-0.011	-0.003	21.581	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	99	ARG	1	0.937	0.975	23.368	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.022	0.025	22.717	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	101	LEU	0	-0.001	-0.014	21.722	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.829	0.905	26.114	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	103	VAL	0	0.041	0.012	28.990	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	104	MET	0	0.002	0.007	27.324	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	105	GLN	0	-0.009	0.020	28.361	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	106	CYS	0	-0.017	-0.003	30.932	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	107	LEU	0	0.023	0.001	32.334	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	108	SER	0	-0.012	-0.026	31.497	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.855	0.941	31.496	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	110	ILE	0	0.010	0.000	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	111	GLU	-1	-0.907	-0.960	36.697	0.019	0.019	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.786	-0.855	36.403	0.027	0.027	0.000	0.000	0.000	0.000
70	A	113	GLY	0	-0.039	-0.029	39.518	0.000	0.000	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.985	-1.007	42.145	0.017	0.017	0.000	0.000	0.000	0.000
72	A	115	ASN	0	-0.041	-0.011	40.257	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	116	LEU	0	-0.078	-0.046	42.578	0.002	0.002	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.883	-0.943	43.080	0.024	0.024	0.000	0.000	0.000	0.000
75	A	118	CYS	0	-0.077	-0.033	38.403	0.001	0.001	0.000	0.000	0.000	0.000
76	A	119	SER	0	0.020	0.011	38.222	0.002	0.002	0.000	0.000	0.000	0.000
77	A	120	PHE	0	-0.029	-0.035	33.286	0.002	0.002	0.000	0.000	0.000	0.000
78	A	121	ASP	-1	-0.869	-0.927	33.953	0.065	0.065	0.000	0.000	0.000	0.000
79	A	122	MET	0	0.009	0.003	32.944	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.924	-0.955	36.057	0.059	0.059	0.000	0.000	0.000	0.000
81	A	124	ALA	0	-0.011	-0.025	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.971	-0.978	40.673	0.038	0.038	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.087	-0.038	39.117	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	127	THR	0	0.022	-0.001	41.085	0.000	0.000	0.000	0.000	0.000	0.000
85	A	128	PRO	0	0.069	0.032	39.104	0.003	0.003	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.054	0.013	39.351	0.003	0.003	0.000	0.000	0.000	0.000
87	A	130	GLU	-1	-0.853	-0.916	41.600	0.037	0.037	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.021	-0.004	36.224	0.003	0.003	0.000	0.000	0.000	0.000
89	A	132	ALA	0	-0.010	-0.020	37.027	0.004	0.004	0.000	0.000	0.000	0.000
90	A	133	ILE	0	-0.059	-0.019	38.103	0.001	0.001	0.000	0.000	0.000	0.000
91	A	134	ASN	0	0.031	0.006	36.874	0.000	0.000	0.000	0.000	0.000	0.000
92	A	135	VAL	0	-0.003	-0.003	32.494	0.004	0.004	0.000	0.000	0.000	0.000
93	A	136	LEU	0	-0.010	0.006	34.431	0.002	0.002	0.000	0.000	0.000	0.000
94	A	137	GLU	-1	-0.841	-0.911	36.781	0.050	0.050	0.000	0.000	0.000	0.000
95	A	138	MET	0	-0.048	-0.021	31.917	0.005	0.005	0.000	0.000	0.000	0.000
96	A	139	ILE	0	0.025	0.024	31.913	0.004	0.004	0.000	0.000	0.000	0.000
97	A	140	LYS	1	0.878	0.944	33.310	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	141	THR	0	-0.046	-0.021	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.829	-0.912	28.472	0.106	0.106	0.000	0.000	0.000	0.000
100	A	143	PHE	0	-0.113	-0.041	29.275	0.004	0.004	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.018	-0.021	31.890	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	145	LEU	0	-0.033	0.021	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	146	THR	0	0.026	-0.005	37.300	0.000	0.000	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.750	-0.872	40.955	0.041	0.041	0.000	0.000	0.000	0.000
105	A	148	ALA	0	-0.002	0.005	43.312	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	VAL	0	-0.024	0.001	39.209	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	150	VAL	0	0.015	0.006	38.864	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	GLU	-1	-0.917	-0.972	41.666	0.030	0.030	0.000	0.000	0.000	0.000
109	A	152	SER	0	-0.029	-0.017	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	SER	0	0.053	0.016	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.792	0.859	41.414	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.877	0.947	43.824	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.026	0.016	44.864	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	VAL	0	0.051	0.022	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.830	0.920	44.627	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	159	GLU	-1	-0.934	-0.967	47.083	0.021	0.021	0.000	0.000	0.000	0.000
117	A	160	ALA	0	0.008	0.005	46.016	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	161	ALA	0	0.014	0.006	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.034	-0.015	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	163	ILE	0	0.019	0.000	50.793	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.037	0.025	46.795	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	165	CYS	0	0.002	0.017	49.171	0.000	0.000	0.000	0.000	0.000	0.000
123	A	166	ILE	0	-0.061	-0.031	50.761	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.901	0.949	52.111	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	168	ASN	0	-0.012	0.002	49.266	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.910	0.947	52.842	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	170	GLU	-1	-0.836	-0.905	49.253	0.025	0.025	0.000	0.000	0.000	0.000
128	A	171	PHE	0	-0.010	-0.035	53.299	0.001	0.001	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.910	-0.958	54.421	0.024	0.024	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.953	0.998	46.034	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	174	ALA	0	0.046	0.018	51.159	0.001	0.001	0.000	0.000	0.000	0.000
132	A	175	SER	0	-0.025	-0.010	52.592	0.001	0.001	0.000	0.000	0.000	0.000
133	A	176	LYS	1	0.947	0.967	50.518	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	177	ILE	0	0.024	0.027	47.028	0.001	0.001	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.008	0.006	49.703	0.001	0.001	0.000	0.000	0.000	0.000
136	A	179	LYN	0	0.020	0.018	52.539	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.913	0.979	44.819	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	181	HIS	0	0.019	-0.001	43.900	0.001	0.001	0.000	0.000	0.000	0.000
139	A	182	MET	0	-0.005	0.006	48.971	0.000	0.000	0.000	0.000	0.000	0.000
140	A	183	SER	0	-0.070	-0.060	52.113	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	184	LYS	1	0.926	0.956	51.198	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.822	-0.912	51.160	0.029	0.029	0.000	0.000	0.000	0.000
143	A	186	PRO	0	0.015	0.008	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	THR	0	0.019	0.007	52.397	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	188	THR	0	-0.026	-0.012	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	189	GLN	0	-0.014	-0.015	55.390	0.000	0.000	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.946	0.953	58.846	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	191	LEU	0	0.083	0.091	53.285	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.973	0.963	55.721	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	193	ASN	0	-0.049	-0.028	57.346	0.001	0.001	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.884	-0.931	59.971	0.016	0.016	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.002	-0.016	54.341	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	LEU	0	-0.033	-0.016	57.942	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	ASN	0	0.028	0.014	59.997	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	ILE	0	0.001	0.019	59.014	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	ILE	0	-0.025	-0.019	55.847	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	ARG	1	0.874	0.939	59.864	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.966	-0.986	63.150	0.013	0.013	0.000	0.000	0.000	0.000
159	A	202	LYS	1	0.875	0.953	60.890	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	203	ASN	0	0.041	0.017	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	204	LEU	0	-0.016	-0.019	57.588	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	ALA	0	0.023	0.020	60.173	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.018	0.029	61.188	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.042	0.003	60.717	0.000	0.000	0.000	0.000	0.000	0.000
165	A	208	VAL	0	0.009	0.001	56.641	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	ILE	0	-0.025	-0.008	55.844	0.001	0.001	0.000	0.000	0.000	0.000
167	A	210	GLN	0	-0.009	-0.015	56.100	0.001	0.001	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.054	-0.028	57.173	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.015	0.017	48.208	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.001	0.009	50.280	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	TYR	0	0.074	-0.005	42.088	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	GLU	-1	-0.736	-0.829	44.571	0.013	0.013	0.000	0.000	0.000	0.000
173	A	216	THR	0	-0.030	-0.034	45.178	0.000	0.000	0.000	0.000	0.000	0.000
174	A	217	PHE	0	-0.036	-0.012	43.081	0.001	0.001	0.000	0.000	0.000	0.000
175	A	218	GLN	0	0.049	0.017	40.665	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	GLN	0	0.027	0.002	40.697	0.002	0.002	0.000	0.000	0.000	0.000
177	A	220	LYS	1	0.874	0.944	41.782	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	221	MET	0	-0.028	-0.004	39.496	0.001	0.001	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.000	0.018	35.116	0.003	0.003	0.000	0.000	0.000	0.000
180	A	223	ARG	1	0.979	0.985	37.147	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	224	PHE	0	0.003	0.012	37.703	0.001	0.001	0.000	0.000	0.000	0.000
182	A	225	LEU	0	-0.010	-0.010	34.108	0.002	0.002	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.818	-0.914	33.649	0.021	0.021	0.000	0.000	0.000	0.000
184	A	227	SER	0	-0.090	-0.033	34.152	0.000	0.000	0.000	0.000	0.000	0.000
185	A	228	HIS	0	-0.028	-0.007	33.047	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.094	-0.069	28.419	0.008	0.008	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.888	-0.926	26.630	0.025	0.025	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.901	-0.967	29.362	0.013	0.013	0.000	0.000	0.000	0.000
189	A	232	ALA	0	-0.102	-0.038	26.232	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	233	GLU	-1	-0.788	-0.836	27.358	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	234	PRO	0	-0.016	0.001	23.538	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.046	0.000	17.564	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	236	LEU	0	0.039	-0.002	18.243	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	237	LEU	0	0.018	0.028	22.083	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	238	THR	0	-0.053	-0.056	24.280	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	239	MET	0	-0.050	-0.038	20.866	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.005	0.020	24.205	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	241	LYS	1	0.911	0.930	26.315	0.027	0.027	0.000	0.000	0.000	0.000
199	A	242	LYS	1	0.889	0.944	25.527	0.065	0.065	0.000	0.000	0.000	0.000
200	A	243	ALA	0	-0.014	0.008	25.829	0.001	0.001	0.000	0.000	0.000	0.000
201	A	244	LEU	0	0.038	0.001	27.815	0.001	0.001	0.000	0.000	0.000	0.000
202	A	245	LYS	1	0.836	0.928	29.844	0.061	0.061	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.033	-0.017	30.571	0.003	0.003	0.000	0.000	0.000	0.000
204	A	247	GLU	-1	-0.932	-0.937	31.177	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLY)