FMO DATABASE

FMODB ID: 39G8L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2407341.337159
FMO2-HF: Nuclear repulsion	2323361.840639
FMO2-HF: Total energy	-83979.49652
FMO2-MP2: Total energy	-84222.045196

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.
0.168	1.842	0.394	0.031	-2.099	0.003

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 : 0.052 / q_NPA : 0.021

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	0.041	0.005	2.722	0.619	1.678	0.394	0.180	-1.633	0.003
4	A	47	ARG	1	0.940	0.977	4.081	-0.707	-0.236	0.001	-0.128	-0.344	0.000
5	A	48	LEU	0	-0.027	-0.009	5.074	-0.168	-0.024	-0.001	-0.021	-0.122	0.000
6	A	49	GLU	-1	-0.752	-0.855	6.943	0.519	0.519	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.887	-0.947	8.375	0.912	0.912	0.000	0.000	0.000	0.000
8	A	51	ALA	0	-0.069	-0.038	9.555	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	52	VAL	0	0.032	0.010	11.233	0.005	0.005	0.000	0.000	0.000	0.000
10	A	53	ASN	0	-0.011	-0.030	12.283	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.887	0.941	10.991	-0.289	-0.289	0.000	0.000	0.000	0.000
12	A	55	TRP	0	-0.027	-0.012	14.148	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	56	VAL	0	0.018	0.008	17.068	0.001	0.001	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.024	0.015	18.651	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	58	LYS	1	0.845	0.887	18.499	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	59	PHE	0	-0.036	-0.010	21.755	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	60	TYR	0	0.068	0.016	21.963	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	61	PHE	0	0.046	0.021	24.676	0.002	0.002	0.000	0.000	0.000	0.000
19	A	62	HIS	0	-0.013	-0.017	26.287	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	63	GLU	-1	-0.814	-0.889	27.915	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	64	ALA	0	0.000	0.012	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.019	0.006	30.417	0.000	0.000	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.813	0.895	32.150	0.013	0.013	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.025	-0.019	33.697	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	68	PHE	0	0.010	0.008	35.007	0.000	0.000	0.000	0.000	0.000	0.000
26	A	69	ARG	1	0.835	0.890	34.122	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	70	GLY	0	-0.063	-0.016	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.025	-0.026	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	72	ARG	1	0.826	0.915	34.669	0.004	0.004	0.000	0.000	0.000	0.000
30	A	73	TYR	0	0.018	-0.050	37.084	0.000	0.000	0.000	0.000	0.000	0.000
31	A	74	GLY	0	-0.008	0.010	36.706	0.002	0.002	0.000	0.000	0.000	0.000
32	A	75	ASP	-1	-0.805	-0.897	34.079	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	76	PHE	0	-0.049	-0.025	32.422	0.001	0.001	0.000	0.000	0.000	0.000
34	A	77	ARG	1	0.902	0.935	31.800	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	78	GLN	0	0.014	0.015	31.034	0.000	0.000	0.000	0.000	0.000	0.000
36	A	79	ILE	0	-0.026	-0.018	27.312	0.000	0.000	0.000	0.000	0.000	0.000
37	A	80	ARG	1	0.769	0.846	27.134	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	81	ASP	-1	-0.820	-0.902	27.181	0.043	0.043	0.000	0.000	0.000	0.000
39	A	82	ILE	0	-0.041	-0.004	22.766	0.005	0.005	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.058	-0.031	22.674	0.007	0.007	0.000	0.000	0.000	0.000
41	A	84	GLN	0	-0.008	0.004	22.532	0.028	0.028	0.000	0.000	0.000	0.000
42	A	85	ALA	0	0.001	0.002	21.640	0.015	0.015	0.000	0.000	0.000	0.000
43	A	86	LEU	0	-0.022	-0.025	16.639	0.016	0.016	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.025	-0.005	17.755	0.037	0.037	0.000	0.000	0.000	0.000
45	A	88	VAL	0	-0.022	0.005	17.295	0.031	0.031	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.827	0.914	10.748	-0.258	-0.258	0.000	0.000	0.000	0.000
47	A	90	PRO	0	-0.014	0.009	9.869	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	91	LEU	0	0.094	0.032	12.544	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	92	GLY	0	-0.001	0.038	12.627	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.930	0.954	13.076	-0.415	-0.415	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.793	-0.900	16.420	0.123	0.123	0.000	0.000	0.000	0.000
52	A	95	HIS	0	0.059	0.016	18.638	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.017	0.000	20.705	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	97	VAL	0	0.023	0.009	18.477	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	98	SER	0	0.018	0.012	21.587	0.001	0.001	0.000	0.000	0.000	0.000
56	A	99	ARG	1	0.867	0.934	23.375	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.018	0.030	22.809	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	101	LEU	0	0.012	-0.010	21.972	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.817	0.890	26.121	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	103	VAL	0	0.041	0.011	28.997	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	104	MET	0	0.002	0.013	27.528	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	105	GLN	0	-0.001	0.010	28.412	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	106	CYS	0	-0.055	-0.018	30.932	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	107	LEU	0	0.030	0.003	32.385	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	108	SER	0	0.004	-0.018	31.488	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.806	0.918	31.770	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	110	ILE	0	0.010	0.002	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	111	GLU	-1	-0.865	-0.898	36.250	0.021	0.021	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.779	-0.861	36.210	0.029	0.029	0.000	0.000	0.000	0.000
70	A	113	GLY	0	-0.039	-0.023	39.518	0.000	0.000	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.960	-0.999	42.145	0.019	0.019	0.000	0.000	0.000	0.000
72	A	115	ASN	0	-0.033	-0.001	40.196	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	116	LEU	0	-0.077	-0.047	42.564	0.003	0.003	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.893	-0.946	43.481	0.026	0.026	0.000	0.000	0.000	0.000
75	A	118	CYS	0	-0.081	-0.040	38.412	0.001	0.001	0.000	0.000	0.000	0.000
76	A	119	SER	0	0.011	0.009	38.123	0.002	0.002	0.000	0.000	0.000	0.000
77	A	120	PHE	0	-0.007	-0.027	33.325	0.003	0.003	0.000	0.000	0.000	0.000
78	A	121	ASP	-1	-0.817	-0.870	33.953	0.073	0.073	0.000	0.000	0.000	0.000
79	A	122	MET	0	0.021	0.013	32.830	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.929	-0.960	36.057	0.067	0.067	0.000	0.000	0.000	0.000
81	A	124	ALA	0	0.019	-0.012	39.593	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.866	-0.930	40.673	0.038	0.038	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.068	-0.021	39.372	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	127	THR	0	0.037	-0.002	41.085	0.000	0.000	0.000	0.000	0.000	0.000
85	A	128	PRO	0	0.070	0.031	39.044	0.004	0.004	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.053	0.014	39.351	0.003	0.003	0.000	0.000	0.000	0.000
87	A	130	GLU	-1	-0.833	-0.889	41.600	0.043	0.043	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.036	-0.053	36.480	0.004	0.004	0.000	0.000	0.000	0.000
89	A	132	ALA	0	-0.023	-0.016	37.025	0.004	0.004	0.000	0.000	0.000	0.000
90	A	133	ILE	0	-0.052	-0.015	38.103	0.001	0.001	0.000	0.000	0.000	0.000
91	A	134	ASN	0	0.011	-0.003	36.986	0.000	0.000	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.003	-0.004	32.378	0.004	0.004	0.000	0.000	0.000	0.000
93	A	136	LEU	0	0.000	0.013	34.438	0.003	0.003	0.000	0.000	0.000	0.000
94	A	137	GLU	-1	-0.806	-0.889	36.788	0.057	0.057	0.000	0.000	0.000	0.000
95	A	138	MET	0	-0.040	-0.008	31.917	0.005	0.005	0.000	0.000	0.000	0.000
96	A	139	ILE	0	0.030	0.025	31.838	0.005	0.005	0.000	0.000	0.000	0.000
97	A	140	LYS	1	0.784	0.887	33.317	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	141	THR	0	-0.044	-0.029	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.811	-0.883	28.624	0.121	0.121	0.000	0.000	0.000	0.000
100	A	143	PHE	0	-0.092	-0.037	29.331	0.005	0.005	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.047	-0.015	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	145	LEU	0	-0.020	0.006	34.490	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	146	THR	0	0.027	-0.002	37.306	0.000	0.000	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.748	-0.871	40.961	0.048	0.048	0.000	0.000	0.000	0.000
105	A	148	ALA	0	-0.004	-0.004	43.318	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	VAL	0	-0.013	0.003	39.202	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	150	VAL	0	-0.002	-0.005	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	GLU	-1	-0.871	-0.937	41.673	0.034	0.034	0.000	0.000	0.000	0.000
109	A	152	SER	0	-0.016	-0.007	45.165	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	SER	0	0.051	0.012	41.336	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.838	0.892	40.851	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.785	0.893	43.831	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.032	0.021	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	VAL	0	0.037	0.015	41.283	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.835	0.920	44.634	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	159	GLU	-1	-0.936	-0.977	47.083	0.023	0.023	0.000	0.000	0.000	0.000
117	A	160	ALA	0	0.018	0.008	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	161	ALA	0	0.003	0.000	45.418	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.035	-0.015	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	163	ILE	0	0.011	0.000	50.793	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.025	0.022	46.717	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	165	CYS	0	-0.006	0.010	48.895	0.000	0.000	0.000	0.000	0.000	0.000
123	A	166	ILE	0	-0.059	-0.033	50.761	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.853	0.919	52.403	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	168	ASN	0	-0.017	0.001	49.283	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.900	0.944	52.842	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	170	GLU	-1	-0.795	-0.883	49.142	0.028	0.028	0.000	0.000	0.000	0.000
128	A	171	PHE	0	-0.014	-0.033	53.299	0.001	0.001	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.920	-0.966	54.457	0.029	0.029	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.868	0.934	45.592	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	174	ALA	0	0.036	0.015	51.159	0.001	0.001	0.000	0.000	0.000	0.000
132	A	175	SER	0	-0.020	-0.012	52.592	0.001	0.001	0.000	0.000	0.000	0.000
133	A	176	LYS	1	0.912	0.963	48.465	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	177	ILE	0	-0.011	0.010	47.220	0.002	0.002	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.014	0.005	49.703	0.001	0.001	0.000	0.000	0.000	0.000
136	A	179	LYN	0	0.012	0.017	52.539	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.922	0.990	44.216	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	181	HIS	0	0.007	-0.010	43.670	0.002	0.002	0.000	0.000	0.000	0.000
139	A	182	MET	0	0.008	0.015	48.971	0.000	0.000	0.000	0.000	0.000	0.000
140	A	183	SER	0	-0.066	-0.035	52.113	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	184	LYS	1	0.930	0.956	51.198	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.816	-0.899	51.017	0.033	0.033	0.000	0.000	0.000	0.000
143	A	186	PRO	0	0.003	-0.002	53.441	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	THR	0	0.011	-0.001	52.700	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	188	THR	0	0.005	0.003	52.548	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	189	GLN	0	0.026	-0.001	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.917	0.945	58.853	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	191	LEU	0	0.084	0.079	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.949	0.940	55.638	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	193	ASN	0	-0.037	-0.026	57.346	0.001	0.001	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.870	-0.920	60.204	0.018	0.018	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.004	-0.012	54.269	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	LEU	0	-0.028	-0.013	58.141	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	ASN	0	-0.001	0.002	59.997	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	ILE	0	0.019	0.024	59.039	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	ILE	0	-0.016	-0.013	55.673	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	200	ARG	1	0.874	0.936	59.864	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.925	-0.962	63.150	0.015	0.015	0.000	0.000	0.000	0.000
159	A	202	LYS	1	0.864	0.943	61.023	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	203	ASN	0	-0.016	-0.011	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	204	LEU	0	0.002	-0.011	57.558	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	ALA	0	0.000	0.004	60.173	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.064	0.048	61.190	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.025	0.001	60.717	0.000	0.000	0.000	0.000	0.000	0.000
165	A	208	VAL	0	0.025	0.013	56.811	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	ILE	0	-0.006	0.004	55.955	0.001	0.001	0.000	0.000	0.000	0.000
167	A	210	GLN	0	0.001	-0.004	56.100	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.065	-0.038	57.177	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.023	0.016	48.394	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	SER	0	0.009	0.007	50.467	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	TYR	0	0.069	-0.012	42.044	0.002	0.002	0.000	0.000	0.000	0.000
172	A	215	GLU	-1	-0.717	-0.805	44.223	0.015	0.015	0.000	0.000	0.000	0.000
173	A	216	THR	0	-0.028	-0.036	45.184	0.000	0.000	0.000	0.000	0.000	0.000
174	A	217	PHE	0	-0.028	-0.010	42.868	0.001	0.001	0.000	0.000	0.000	0.000
175	A	218	GLN	0	0.043	0.018	40.821	0.001	0.001	0.000	0.000	0.000	0.000
176	A	219	GLN	0	0.027	-0.007	40.879	0.003	0.003	0.000	0.000	0.000	0.000
177	A	220	LYS	1	0.861	0.942	41.788	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	221	MET	0	-0.032	-0.008	39.544	0.002	0.002	0.000	0.000	0.000	0.000
179	A	222	LEU	0	-0.002	0.019	35.067	0.003	0.003	0.000	0.000	0.000	0.000
180	A	223	ARG	1	0.981	0.985	37.153	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	224	PHE	0	-0.005	0.015	37.554	0.001	0.001	0.000	0.000	0.000	0.000
182	A	225	LEU	0	-0.005	-0.003	34.235	0.003	0.003	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.768	-0.886	33.655	0.024	0.024	0.000	0.000	0.000	0.000
184	A	227	SER	0	-0.092	-0.038	34.158	0.000	0.000	0.000	0.000	0.000	0.000
185	A	228	HIS	0	-0.026	-0.006	33.072	0.003	0.003	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.075	-0.056	28.323	0.010	0.010	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.880	-0.937	26.348	0.030	0.030	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.910	-0.966	29.366	0.014	0.014	0.000	0.000	0.000	0.000
189	A	232	ALA	0	-0.094	-0.025	26.223	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	233	GLU	-1	-0.767	-0.832	27.139	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	234	PRO	0	-0.007	0.001	23.492	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.030	-0.005	17.516	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	236	LEU	0	0.046	0.003	18.309	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	237	LEU	0	0.018	0.026	22.086	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	238	THR	0	-0.036	-0.041	24.341	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	239	MET	0	-0.055	-0.037	20.545	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.015	0.026	24.206	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	241	LYS	1	0.888	0.912	26.315	0.031	0.031	0.000	0.000	0.000	0.000
199	A	242	LYS	1	0.862	0.937	25.455	0.072	0.072	0.000	0.000	0.000	0.000
200	A	243	ALA	0	-0.010	0.011	25.783	0.001	0.001	0.000	0.000	0.000	0.000
201	A	244	LEU	0	0.031	0.000	27.815	0.000	0.000	0.000	0.000	0.000	0.000
202	A	245	LYS	1	0.847	0.929	30.787	0.065	0.065	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.044	-0.016	30.643	0.001	0.001	0.000	0.000	0.000	0.000
204	A	247	GLU	-1	-0.923	-0.940	30.972	-0.075	-0.075	0.000	0.000	0.000	0.000

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