FMO DATABASE

FMODB ID: JVKZ9

Calculation Name: 3BU8-A-Xray547

Preferred Name: Telomeric repeat-binding factor 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BU8

Chain ID: A

ChEMBL ID: CHEMBL4296012

UniProt ID: Q15554

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2407134.123288
FMO2-HF: Nuclear repulsion	2323154.804021
FMO2-HF: Total energy	-83979.319268
FMO2-MP2: Total energy	-84221.6858

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: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.
71.858	74.016	0.025	-0.882	-1.302	-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 : 1 / q_Mulliken : 0.820 / q_NPA : 0.888

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	0.033	0.019	2.781	12.620	14.292	0.027	-0.748	-0.952	-0.003
4	A	47	ARG	1	0.939	0.973	4.077	41.847	42.206	-0.001	-0.118	-0.240	0.000
5	A	48	LEU	0	-0.021	-0.008	5.293	5.640	5.767	-0.001	-0.016	-0.110	0.000
6	A	49	GLU	-1	-0.765	-0.866	7.318	-25.109	-25.109	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.865	-0.942	8.840	-25.465	-25.465	0.000	0.000	0.000	0.000
8	A	51	ALA	0	-0.058	-0.019	10.353	2.619	2.619	0.000	0.000	0.000	0.000
9	A	52	VAL	0	0.025	0.016	11.616	2.274	2.274	0.000	0.000	0.000	0.000
10	A	53	ASN	0	-0.018	-0.030	12.411	2.693	2.693	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.890	0.935	11.611	24.069	24.069	0.000	0.000	0.000	0.000
12	A	55	TRP	0	-0.042	-0.026	14.503	0.951	0.951	0.000	0.000	0.000	0.000
13	A	56	VAL	0	0.023	0.010	17.464	1.151	1.151	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.013	0.014	19.066	0.958	0.958	0.000	0.000	0.000	0.000
15	A	58	LYS	1	0.862	0.906	18.885	16.836	16.836	0.000	0.000	0.000	0.000
16	A	59	PHE	0	-0.025	-0.013	22.079	0.668	0.668	0.000	0.000	0.000	0.000
17	A	60	TYR	0	0.045	0.007	22.174	0.756	0.756	0.000	0.000	0.000	0.000
18	A	61	PHE	0	0.057	0.017	25.061	0.545	0.545	0.000	0.000	0.000	0.000
19	A	62	HIS	0	-0.019	-0.010	26.804	0.658	0.658	0.000	0.000	0.000	0.000
20	A	63	GLU	-1	-0.804	-0.881	28.034	-10.102	-10.102	0.000	0.000	0.000	0.000
21	A	64	ALA	0	0.013	0.011	29.441	0.416	0.416	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.004	0.001	30.531	0.440	0.440	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.838	0.896	32.180	10.195	10.195	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.048	-0.018	33.933	0.291	0.291	0.000	0.000	0.000	0.000
25	A	68	PHE	0	0.014	0.004	35.377	0.303	0.303	0.000	0.000	0.000	0.000
26	A	69	ARG	1	0.854	0.901	34.464	9.230	9.230	0.000	0.000	0.000	0.000
27	A	70	GLY	0	-0.039	-0.007	38.987	0.191	0.191	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.009	-0.027	40.730	0.110	0.110	0.000	0.000	0.000	0.000
29	A	72	ARG	1	0.809	0.919	34.853	9.054	9.054	0.000	0.000	0.000	0.000
30	A	73	TYR	0	-0.026	-0.065	37.244	-0.387	-0.387	0.000	0.000	0.000	0.000
31	A	74	GLY	0	0.003	0.006	36.648	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	75	ASP	-1	-0.801	-0.892	34.177	-9.246	-9.246	0.000	0.000	0.000	0.000
33	A	76	PHE	0	-0.011	-0.020	32.575	-0.409	-0.409	0.000	0.000	0.000	0.000
34	A	77	ARG	1	0.879	0.926	31.865	8.245	8.245	0.000	0.000	0.000	0.000
35	A	78	GLN	0	0.022	0.016	30.934	-0.388	-0.388	0.000	0.000	0.000	0.000
36	A	79	ILE	0	-0.021	-0.014	27.462	-0.508	-0.508	0.000	0.000	0.000	0.000
37	A	80	ARG	1	0.776	0.848	27.082	9.384	9.384	0.000	0.000	0.000	0.000
38	A	81	ASP	-1	-0.833	-0.890	27.212	-10.980	-10.980	0.000	0.000	0.000	0.000
39	A	82	ILE	0	-0.037	-0.015	23.119	-0.553	-0.553	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.060	-0.031	22.830	-0.610	-0.610	0.000	0.000	0.000	0.000
41	A	84	GLN	0	-0.013	-0.004	22.725	-0.898	-0.898	0.000	0.000	0.000	0.000
42	A	85	ALA	0	0.003	0.002	21.721	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	86	LEU	0	-0.013	-0.014	16.898	-0.966	-0.966	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.045	-0.015	18.085	-0.990	-0.990	0.000	0.000	0.000	0.000
45	A	88	VAL	0	-0.014	0.004	17.831	-0.249	-0.249	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.833	0.915	10.959	23.276	23.276	0.000	0.000	0.000	0.000
47	A	90	PRO	0	-0.018	0.009	9.838	0.905	0.905	0.000	0.000	0.000	0.000
48	A	91	LEU	0	0.106	0.035	12.623	-0.741	-0.741	0.000	0.000	0.000	0.000
49	A	92	GLY	0	-0.015	0.023	12.686	0.487	0.487	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.931	0.957	13.383	17.888	17.888	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.801	-0.901	16.893	-16.999	-16.999	0.000	0.000	0.000	0.000
52	A	95	HIS	0	0.055	0.017	19.067	0.142	0.142	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.001	0.003	21.338	0.536	0.536	0.000	0.000	0.000	0.000
54	A	97	VAL	0	0.036	0.010	18.900	0.336	0.336	0.000	0.000	0.000	0.000
55	A	98	SER	0	0.018	0.018	22.107	0.181	0.181	0.000	0.000	0.000	0.000
56	A	99	ARG	1	0.866	0.920	24.118	11.011	11.011	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.031	0.034	23.137	0.331	0.331	0.000	0.000	0.000	0.000
58	A	101	LEU	0	0.014	-0.001	22.144	0.362	0.362	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.790	0.868	26.413	11.215	11.215	0.000	0.000	0.000	0.000
60	A	103	VAL	0	0.042	0.016	29.373	0.370	0.370	0.000	0.000	0.000	0.000
61	A	104	MET	0	0.008	0.010	27.801	0.357	0.357	0.000	0.000	0.000	0.000
62	A	105	GLN	0	0.012	0.028	28.795	0.372	0.372	0.000	0.000	0.000	0.000
63	A	106	CYS	0	-0.024	0.004	31.260	0.382	0.382	0.000	0.000	0.000	0.000
64	A	107	LEU	0	0.039	0.012	32.727	0.251	0.251	0.000	0.000	0.000	0.000
65	A	108	SER	0	-0.036	-0.043	31.644	0.135	0.135	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.820	0.918	31.870	9.735	9.735	0.000	0.000	0.000	0.000
67	A	110	ILE	0	0.002	0.005	36.966	0.264	0.264	0.000	0.000	0.000	0.000
68	A	111	GLU	-1	-0.847	-0.893	36.714	-8.481	-8.481	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.767	-0.849	36.273	-8.608	-8.608	0.000	0.000	0.000	0.000
70	A	113	GLY	0	-0.028	-0.012	39.571	0.106	0.106	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.947	-0.998	42.169	-6.746	-6.746	0.000	0.000	0.000	0.000
72	A	115	ASN	0	-0.051	-0.023	40.147	0.323	0.323	0.000	0.000	0.000	0.000
73	A	116	LEU	0	-0.061	-0.044	42.412	-0.163	-0.163	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.908	-0.943	43.502	-7.465	-7.465	0.000	0.000	0.000	0.000
75	A	118	CYS	0	-0.066	-0.039	38.349	-0.144	-0.144	0.000	0.000	0.000	0.000
76	A	119	SER	0	0.020	0.013	37.823	0.082	0.082	0.000	0.000	0.000	0.000
77	A	120	PHE	0	0.000	-0.028	33.789	-0.302	-0.302	0.000	0.000	0.000	0.000
78	A	121	ASP	-1	-0.875	-0.894	34.316	-9.143	-9.143	0.000	0.000	0.000	0.000
79	A	122	MET	0	0.001	-0.004	33.480	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.896	-0.948	36.224	-8.461	-8.461	0.000	0.000	0.000	0.000
81	A	124	ALA	0	-0.025	-0.017	39.494	0.103	0.103	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.937	-0.964	40.703	-6.990	-6.990	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.093	-0.030	39.598	0.196	0.196	0.000	0.000	0.000	0.000
84	A	127	THR	0	0.047	-0.006	41.583	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	128	PRO	0	0.039	0.022	39.371	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.005	0.001	39.708	-0.158	-0.158	0.000	0.000	0.000	0.000
87	A	130	GLU	-1	-0.809	-0.881	42.165	-7.176	-7.176	0.000	0.000	0.000	0.000
88	A	131	SER	0	0.011	-0.020	36.804	-0.198	-0.198	0.000	0.000	0.000	0.000
89	A	132	ALA	0	-0.020	-0.013	37.556	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	133	ILE	0	-0.063	-0.025	38.591	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	134	ASN	0	0.025	0.008	37.331	0.078	0.078	0.000	0.000	0.000	0.000
92	A	135	VAL	0	-0.005	-0.012	32.736	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	136	LEU	0	-0.002	0.016	34.806	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	137	GLU	-1	-0.830	-0.903	37.244	-7.826	-7.826	0.000	0.000	0.000	0.000
95	A	138	MET	0	-0.041	0.001	32.068	-0.204	-0.204	0.000	0.000	0.000	0.000
96	A	139	ILE	0	0.007	0.008	32.376	-0.188	-0.188	0.000	0.000	0.000	0.000
97	A	140	LYS	1	0.870	0.927	33.696	7.663	7.663	0.000	0.000	0.000	0.000
98	A	141	THR	0	-0.040	-0.023	33.211	0.108	0.108	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.838	-0.904	28.541	-11.126	-11.126	0.000	0.000	0.000	0.000
100	A	143	PHE	0	-0.064	-0.029	30.047	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.061	-0.023	32.493	0.099	0.099	0.000	0.000	0.000	0.000
102	A	145	LEU	0	-0.007	0.013	35.055	0.217	0.217	0.000	0.000	0.000	0.000
103	A	146	THR	0	0.015	-0.009	38.032	0.090	0.090	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.775	-0.882	41.737	-7.276	-7.276	0.000	0.000	0.000	0.000
105	A	148	ALA	0	0.010	0.005	44.188	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	149	VAL	0	-0.020	0.004	39.789	0.053	0.053	0.000	0.000	0.000	0.000
107	A	150	VAL	0	0.007	0.000	39.483	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	151	GLU	-1	-0.841	-0.919	42.284	-6.531	-6.531	0.000	0.000	0.000	0.000
109	A	152	SER	0	-0.021	-0.001	45.798	0.121	0.121	0.000	0.000	0.000	0.000
110	A	153	SER	0	0.060	0.017	41.625	0.141	0.141	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.809	0.876	41.675	7.469	7.469	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.774	0.881	44.459	6.502	6.502	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.028	0.017	45.586	0.067	0.067	0.000	0.000	0.000	0.000
114	A	157	VAL	0	0.032	0.005	41.529	0.046	0.046	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.843	0.924	44.863	6.896	6.896	0.000	0.000	0.000	0.000
116	A	159	GLU	-1	-0.952	-0.977	47.614	-6.198	-6.198	0.000	0.000	0.000	0.000
117	A	160	ALA	0	0.012	0.006	46.182	0.093	0.093	0.000	0.000	0.000	0.000
118	A	161	ALA	0	0.007	0.004	45.705	0.042	0.042	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.037	-0.015	47.340	0.082	0.082	0.000	0.000	0.000	0.000
120	A	163	ILE	0	0.005	-0.003	51.103	0.110	0.110	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.029	0.021	46.751	0.129	0.129	0.000	0.000	0.000	0.000
122	A	165	CYS	0	-0.014	0.011	49.161	0.010	0.010	0.000	0.000	0.000	0.000
123	A	166	ILE	0	-0.064	-0.034	50.981	0.120	0.120	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.849	0.922	52.369	6.194	6.194	0.000	0.000	0.000	0.000
125	A	168	ASN	0	-0.006	0.007	49.170	0.067	0.067	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.912	0.951	52.781	5.518	5.518	0.000	0.000	0.000	0.000
127	A	170	GLU	-1	-0.788	-0.880	49.333	-6.544	-6.544	0.000	0.000	0.000	0.000
128	A	171	PHE	0	-0.041	-0.040	53.599	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.909	-0.958	54.358	-5.841	-5.841	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.853	0.922	46.041	7.001	7.001	0.000	0.000	0.000	0.000
131	A	174	ALA	0	0.056	0.024	51.093	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	175	SER	0	-0.004	-0.003	52.798	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	176	LYS	1	0.929	0.956	50.691	6.291	6.291	0.000	0.000	0.000	0.000
134	A	177	ILE	0	0.021	0.019	47.480	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.009	0.001	49.978	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	179	LYS	0	0.009	0.016	52.970	0.024	0.024	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.935	0.993	45.134	7.058	7.058	0.000	0.000	0.000	0.000
138	A	181	HIS	0	0.024	0.010	44.212	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	182	MET	0	0.017	0.015	49.387	0.006	0.006	0.000	0.000	0.000	0.000
140	A	183	SER	0	-0.086	-0.049	52.521	0.107	0.107	0.000	0.000	0.000	0.000
141	A	184	LYS	1	0.917	0.949	51.324	6.078	6.078	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.805	-0.893	51.350	-6.251	-6.251	0.000	0.000	0.000	0.000
143	A	186	PRO	0	0.016	0.007	53.504	0.062	0.062	0.000	0.000	0.000	0.000
144	A	187	THR	0	0.021	0.007	53.203	0.133	0.133	0.000	0.000	0.000	0.000
145	A	188	THR	0	0.025	0.009	53.216	0.041	0.041	0.000	0.000	0.000	0.000
146	A	189	GLN	0	-0.036	-0.018	55.721	0.015	0.015	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.944	0.957	59.149	5.101	5.101	0.000	0.000	0.000	0.000
148	A	191	LEU	0	0.081	0.069	53.380	0.056	0.056	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.925	0.928	55.855	5.629	5.629	0.000	0.000	0.000	0.000
150	A	193	ASN	0	-0.030	-0.028	57.481	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.872	-0.921	60.458	-5.150	-5.150	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.006	-0.004	54.549	0.024	0.024	0.000	0.000	0.000	0.000
153	A	196	LEU	0	-0.023	-0.013	58.461	0.001	0.001	0.000	0.000	0.000	0.000
154	A	197	ASN	0	-0.009	-0.001	60.365	0.043	0.043	0.000	0.000	0.000	0.000
155	A	198	ILE	0	0.005	0.008	59.120	0.041	0.041	0.000	0.000	0.000	0.000
156	A	199	ILE	0	-0.020	-0.016	55.913	0.013	0.013	0.000	0.000	0.000	0.000
157	A	200	ARG	1	0.887	0.947	60.002	4.999	4.999	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.930	-0.976	63.394	-4.826	-4.826	0.000	0.000	0.000	0.000
159	A	202	LYS	1	0.870	0.948	61.401	5.260	5.260	0.000	0.000	0.000	0.000
160	A	203	ASN	0	0.012	0.016	62.475	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	204	LEU	0	0.011	-0.016	57.687	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	205	ALA	0	-0.001	0.010	60.488	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.055	0.038	61.510	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.004	-0.008	60.907	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	208	VAL	0	0.029	0.014	56.832	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	209	ILE	0	0.005	0.008	56.098	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	210	GLN	0	0.013	0.004	56.325	-0.175	-0.175	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.066	-0.042	57.368	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.028	0.009	48.770	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	213	SER	0	0.028	0.018	51.018	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	214	TYR	0	0.061	-0.001	42.250	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	215	GLU	-1	-0.697	-0.791	44.470	-7.567	-7.567	0.000	0.000	0.000	0.000
173	A	216	THR	0	-0.060	-0.042	45.607	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	217	PHE	0	-0.007	-0.008	43.188	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	218	GLN	0	0.034	0.014	41.137	0.013	0.013	0.000	0.000	0.000	0.000
176	A	219	GLN	0	0.007	-0.023	41.219	-0.304	-0.304	0.000	0.000	0.000	0.000
177	A	220	LYS	1	0.863	0.938	42.403	6.591	6.591	0.000	0.000	0.000	0.000
178	A	221	MET	0	-0.008	0.006	39.906	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.000	0.017	35.635	-0.208	-0.208	0.000	0.000	0.000	0.000
180	A	223	ARG	1	0.977	0.984	37.652	7.344	7.344	0.000	0.000	0.000	0.000
181	A	224	PHE	0	-0.007	0.007	38.259	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	225	LEU	0	-0.007	-0.004	34.588	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.801	-0.899	34.248	-9.126	-9.126	0.000	0.000	0.000	0.000
184	A	227	SER	0	-0.092	-0.047	34.731	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	228	HIS	0	0.000	0.012	33.446	-0.113	-0.113	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.065	-0.037	28.899	-0.456	-0.456	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.866	-0.936	26.973	-11.163	-11.163	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.900	-0.952	29.887	-9.273	-9.273	0.000	0.000	0.000	0.000
189	A	232	ALA	0	-0.100	-0.031	26.968	0.018	0.018	0.000	0.000	0.000	0.000
190	A	233	GLU	-1	-0.791	-0.853	27.343	-11.123	-11.123	0.000	0.000	0.000	0.000
191	A	234	PRO	0	-0.011	0.006	23.854	-0.546	-0.546	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.040	0.001	17.681	0.424	0.424	0.000	0.000	0.000	0.000
193	A	236	LEU	0	0.039	0.007	18.359	0.002	0.002	0.000	0.000	0.000	0.000
194	A	237	LEU	0	0.017	0.021	22.372	0.264	0.264	0.000	0.000	0.000	0.000
195	A	238	THR	0	-0.036	-0.043	24.620	0.189	0.189	0.000	0.000	0.000	0.000
196	A	239	MET	0	-0.065	-0.035	20.636	0.469	0.469	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.014	0.018	24.247	0.194	0.194	0.000	0.000	0.000	0.000
198	A	241	LYS	1	0.875	0.910	26.470	10.580	10.580	0.000	0.000	0.000	0.000
199	A	242	LYS	1	0.862	0.933	25.305	12.198	12.198	0.000	0.000	0.000	0.000
200	A	243	ALA	0	-0.005	-0.003	25.701	0.211	0.211	0.000	0.000	0.000	0.000
201	A	244	LEU	0	0.018	-0.004	27.629	0.186	0.186	0.000	0.000	0.000	0.000
202	A	245	LYS	1	0.866	0.951	30.287	10.578	10.578	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.052	-0.036	30.266	0.279	0.279	0.000	0.000	0.000	0.000
204	A	247	GLU	-2	-1.884	-1.908	31.111	-18.967	-18.967	0.000	0.000	0.000	0.000

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