FMO DATABASE

FMODB ID: LZR99

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2412790.664664
FMO2-HF: Nuclear repulsion	2328810.564783
FMO2-HF: Total energy	-83980.099881
FMO2-MP2: Total energy	-84222.564653

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.
-0.94	1.405	0.065	-1.039	-1.371	0.004

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 : 0.022 / q_NPA : 0.002

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	0.012	0.006	3.148	-1.101	0.648	0.064	-0.841	-0.972	0.004
4	A	47	ARG	1	0.897	0.951	3.819	-0.558	-0.116	0.002	-0.171	-0.274	0.000
5	A	48	LEU	0	-0.012	-0.003	4.904	0.099	0.253	-0.001	-0.027	-0.125	0.000
6	A	49	GLU	-1	-0.768	-0.867	7.023	0.588	0.588	0.000	0.000	0.000	0.000
7	A	50	GLU	-1	-0.846	-0.927	8.451	0.505	0.505	0.000	0.000	0.000	0.000
8	A	51	ALA	0	-0.047	-0.015	9.822	0.023	0.023	0.000	0.000	0.000	0.000
9	A	52	VAL	0	0.026	0.011	11.366	0.041	0.041	0.000	0.000	0.000	0.000
10	A	53	ASN	0	-0.011	-0.025	12.611	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	54	ARG	1	0.865	0.919	10.812	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	55	TRP	0	-0.040	-0.025	13.707	0.000	0.000	0.000	0.000	0.000	0.000
13	A	56	VAL	0	0.012	0.005	17.295	0.010	0.010	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.024	0.018	18.753	0.007	0.007	0.000	0.000	0.000	0.000
15	A	58	LYS	1	0.847	0.901	18.377	0.008	0.008	0.000	0.000	0.000	0.000
16	A	59	PHE	0	-0.032	-0.017	21.748	0.000	0.000	0.000	0.000	0.000	0.000
17	A	60	TYR	0	0.043	0.009	21.928	0.000	0.000	0.000	0.000	0.000	0.000
18	A	61	PHE	0	0.055	0.015	24.663	0.004	0.004	0.000	0.000	0.000	0.000
19	A	62	HIS	0	-0.012	-0.011	26.351	0.002	0.002	0.000	0.000	0.000	0.000
20	A	63	GLU	-1	-0.792	-0.866	27.970	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	64	ALA	0	0.010	0.014	29.113	0.002	0.002	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.015	0.007	30.498	0.002	0.002	0.000	0.000	0.000	0.000
23	A	66	ARG	1	0.800	0.870	32.098	0.033	0.033	0.000	0.000	0.000	0.000
24	A	67	ALA	0	-0.024	0.003	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	68	PHE	0	0.023	0.005	35.003	0.001	0.001	0.000	0.000	0.000	0.000
26	A	69	ARG	1	0.827	0.890	33.886	0.007	0.007	0.000	0.000	0.000	0.000
27	A	70	GLY	0	-0.038	-0.015	38.542	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.015	-0.025	40.551	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	72	ARG	1	0.806	0.908	34.306	0.018	0.018	0.000	0.000	0.000	0.000
30	A	73	TYR	0	-0.006	-0.059	37.052	0.000	0.000	0.000	0.000	0.000	0.000
31	A	74	GLY	0	0.014	0.012	36.602	0.002	0.002	0.000	0.000	0.000	0.000
32	A	75	ASP	-1	-0.828	-0.890	34.107	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	76	PHE	0	-0.028	-0.027	32.267	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	77	ARG	1	0.894	0.940	31.766	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	78	GLN	0	-0.005	-0.007	31.108	0.000	0.000	0.000	0.000	0.000	0.000
36	A	79	ILE	0	-0.028	-0.016	27.390	0.001	0.001	0.000	0.000	0.000	0.000
37	A	80	ARG	1	0.743	0.834	27.061	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	81	ASP	-1	-0.814	-0.891	27.378	0.035	0.035	0.000	0.000	0.000	0.000
39	A	82	ILE	0	-0.034	-0.011	23.397	0.005	0.005	0.000	0.000	0.000	0.000
40	A	83	MET	0	-0.066	-0.037	23.061	0.004	0.004	0.000	0.000	0.000	0.000
41	A	84	GLN	0	-0.011	-0.004	22.905	0.021	0.021	0.000	0.000	0.000	0.000
42	A	85	ALA	0	-0.005	-0.001	22.439	0.016	0.016	0.000	0.000	0.000	0.000
43	A	86	LEU	0	-0.034	-0.018	17.031	0.013	0.013	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.025	-0.011	18.351	0.024	0.024	0.000	0.000	0.000	0.000
45	A	88	VAL	0	-0.027	0.007	18.591	0.029	0.029	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.843	0.909	11.828	-0.261	-0.261	0.000	0.000	0.000	0.000
47	A	90	PRO	0	-0.010	0.018	10.150	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	91	LEU	0	0.100	0.024	12.385	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	92	GLY	0	-0.028	0.018	12.189	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	93	LYS	1	0.928	0.954	12.941	-0.275	-0.275	0.000	0.000	0.000	0.000
51	A	94	GLU	-1	-0.802	-0.897	16.435	0.020	0.020	0.000	0.000	0.000	0.000
52	A	95	HIS	0	0.053	0.016	18.651	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.028	0.014	20.943	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	97	VAL	0	0.028	0.007	18.343	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	98	SER	0	0.019	0.018	21.559	0.006	0.006	0.000	0.000	0.000	0.000
56	A	99	ARG	1	0.868	0.922	23.456	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.013	0.024	22.820	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	101	LEU	0	0.018	0.002	22.237	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.792	0.864	25.774	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	103	VAL	0	0.036	0.018	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	104	MET	0	0.004	0.011	27.337	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	105	GLN	0	0.017	0.027	27.897	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	106	CYS	0	-0.038	-0.010	30.870	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	107	LEU	0	0.028	0.006	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	108	SER	0	-0.012	-0.031	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	109	ARG	1	0.775	0.894	32.244	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	110	ILE	0	0.007	0.008	36.643	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	111	GLU	-1	-0.827	-0.883	35.745	0.013	0.013	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.763	-0.856	36.520	0.023	0.023	0.000	0.000	0.000	0.000
70	A	113	GLY	0	-0.015	-0.013	39.670	0.001	0.001	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.941	-0.996	42.074	0.013	0.013	0.000	0.000	0.000	0.000
72	A	115	ASN	0	-0.051	-0.017	40.418	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	116	LEU	0	-0.057	-0.045	42.700	0.003	0.003	0.000	0.000	0.000	0.000
74	A	117	ASP	-1	-0.907	-0.943	44.098	0.024	0.024	0.000	0.000	0.000	0.000
75	A	118	CYS	0	-0.066	-0.041	38.798	0.002	0.002	0.000	0.000	0.000	0.000
76	A	119	SER	0	-0.022	-0.011	39.076	0.002	0.002	0.000	0.000	0.000	0.000
77	A	120	PHE	0	0.029	-0.007	33.967	0.002	0.002	0.000	0.000	0.000	0.000
78	A	121	ASP	-1	-0.832	-0.867	34.498	0.061	0.061	0.000	0.000	0.000	0.000
79	A	122	MET	0	0.001	0.003	33.906	0.001	0.001	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.909	-0.959	36.819	0.062	0.062	0.000	0.000	0.000	0.000
81	A	124	ALA	0	0.016	-0.005	40.284	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.787	-0.862	41.294	0.033	0.033	0.000	0.000	0.000	0.000
83	A	126	LEU	0	-0.084	-0.027	39.558	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	127	THR	0	0.057	0.001	41.205	0.000	0.000	0.000	0.000	0.000	0.000
85	A	128	PRO	0	0.027	0.026	39.348	0.003	0.003	0.000	0.000	0.000	0.000
86	A	129	LEU	0	0.038	0.016	39.581	0.002	0.002	0.000	0.000	0.000	0.000
87	A	130	GLU	-1	-0.826	-0.887	41.766	0.035	0.035	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.009	-0.034	36.919	0.003	0.003	0.000	0.000	0.000	0.000
89	A	132	ALA	0	-0.011	-0.008	37.170	0.003	0.003	0.000	0.000	0.000	0.000
90	A	133	ILE	0	-0.053	-0.021	38.069	0.000	0.000	0.000	0.000	0.000	0.000
91	A	134	ASN	0	0.002	-0.003	37.227	0.000	0.000	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.012	-0.003	32.314	0.003	0.003	0.000	0.000	0.000	0.000
93	A	136	LEU	0	-0.005	0.015	34.362	0.001	0.001	0.000	0.000	0.000	0.000
94	A	137	GLU	-1	-0.808	-0.884	36.803	0.041	0.041	0.000	0.000	0.000	0.000
95	A	138	MET	0	-0.025	0.008	31.788	0.005	0.005	0.000	0.000	0.000	0.000
96	A	139	ILE	0	0.024	0.014	31.730	0.003	0.003	0.000	0.000	0.000	0.000
97	A	140	LYS	1	0.776	0.872	33.133	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	141	THR	0	-0.038	-0.020	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.818	-0.888	28.298	0.088	0.088	0.000	0.000	0.000	0.000
100	A	143	PHE	0	-0.076	-0.032	29.524	0.001	0.001	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.059	-0.025	31.805	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	145	LEU	0	-0.021	0.008	34.374	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	146	THR	0	0.027	-0.003	37.276	0.001	0.001	0.000	0.000	0.000	0.000
104	A	147	GLU	-1	-0.744	-0.861	40.949	0.034	0.034	0.000	0.000	0.000	0.000
105	A	148	ALA	0	0.028	0.007	43.264	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	VAL	0	-0.024	0.004	39.315	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	150	VAL	0	-0.003	-0.007	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	GLU	-1	-0.873	-0.938	41.731	0.024	0.024	0.000	0.000	0.000	0.000
109	A	152	SER	0	-0.026	-0.008	45.097	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	SER	0	0.058	0.020	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.831	0.883	40.417	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	155	LYS	1	0.748	0.873	43.803	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.039	0.023	45.263	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	VAL	0	0.015	0.003	41.012	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.860	0.932	44.389	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	159	GLU	-1	-0.950	-0.982	47.146	0.015	0.015	0.000	0.000	0.000	0.000
117	A	160	ALA	0	0.025	0.011	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	161	ALA	0	0.015	0.006	45.426	0.000	0.000	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.037	-0.018	47.097	0.000	0.000	0.000	0.000	0.000	0.000
120	A	163	ILE	0	-0.004	-0.008	50.865	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.022	0.024	46.675	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	165	CYS	0	-0.014	0.004	49.051	0.000	0.000	0.000	0.000	0.000	0.000
123	A	166	ILE	0	-0.064	-0.035	50.922	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	167	LYS	1	0.819	0.899	52.369	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	168	ASN	0	-0.001	0.009	49.363	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.901	0.948	52.983	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	170	GLU	-1	-0.779	-0.875	49.525	0.024	0.024	0.000	0.000	0.000	0.000
128	A	171	PHE	0	-0.027	-0.042	53.634	0.001	0.001	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.926	-0.965	54.014	0.026	0.026	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.856	0.911	46.003	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	174	ALA	0	0.042	0.016	51.028	0.001	0.001	0.000	0.000	0.000	0.000
132	A	175	SER	0	-0.024	-0.010	52.638	0.000	0.000	0.000	0.000	0.000	0.000
133	A	176	LYS	1	0.834	0.906	49.237	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	177	ILE	0	-0.005	0.007	47.353	0.001	0.001	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.016	0.007	49.716	0.001	0.001	0.000	0.000	0.000	0.000
136	A	179	LYN	0	0.014	0.019	52.605	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.896	0.972	44.207	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	181	HIS	0	0.048	0.021	43.649	0.002	0.002	0.000	0.000	0.000	0.000
139	A	182	MET	0	0.008	0.015	48.782	0.000	0.000	0.000	0.000	0.000	0.000
140	A	183	SER	0	-0.071	-0.033	51.954	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	184	LYS	1	0.879	0.923	50.960	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.786	-0.882	50.304	0.024	0.024	0.000	0.000	0.000	0.000
143	A	186	PRO	0	0.020	0.006	53.066	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	THR	0	0.011	0.002	52.897	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	188	THR	0	0.049	0.024	52.565	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	189	GLN	0	-0.001	0.005	55.144	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.905	0.939	58.384	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	191	LEU	0	0.090	0.063	53.306	0.000	0.000	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.894	0.911	55.115	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	193	ASN	0	0.000	-0.005	56.858	0.001	0.001	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.837	-0.917	60.318	0.013	0.013	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.007	0.002	54.069	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	LEU	0	-0.016	-0.009	58.058	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	ASN	0	-0.019	-0.002	60.047	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	ILE	0	0.033	0.017	58.798	0.000	0.000	0.000	0.000	0.000	0.000
156	A	199	ILE	0	-0.010	-0.006	55.687	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	ARG	1	0.880	0.942	59.984	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.893	-0.956	63.514	0.012	0.012	0.000	0.000	0.000	0.000
159	A	202	LYS	1	0.861	0.947	61.388	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	203	ASN	0	-0.021	-0.010	62.428	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	204	LEU	0	0.011	-0.020	57.673	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	ALA	0	-0.012	0.005	60.323	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	HIS	0	0.025	0.028	61.231	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	207	PRO	0	0.012	-0.003	60.586	0.000	0.000	0.000	0.000	0.000	0.000
165	A	208	VAL	0	0.017	0.009	56.409	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	ILE	0	0.007	0.013	55.909	0.000	0.000	0.000	0.000	0.000	0.000
167	A	210	GLN	0	0.011	0.008	56.093	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.056	-0.043	56.927	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.025	0.016	48.143	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	SER	0	0.033	0.015	50.693	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	TYR	0	0.053	-0.008	41.750	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	GLU	-1	-0.682	-0.782	43.925	0.004	0.004	0.000	0.000	0.000	0.000
173	A	216	THR	0	-0.045	-0.033	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	217	PHE	0	-0.025	-0.015	42.559	0.000	0.000	0.000	0.000	0.000	0.000
175	A	218	GLN	0	0.027	0.017	41.014	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	GLN	0	0.015	-0.021	40.732	0.001	0.001	0.000	0.000	0.000	0.000
177	A	220	LYS	1	0.860	0.939	41.726	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	221	MET	0	-0.015	-0.001	39.161	0.001	0.001	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.008	0.025	35.259	0.002	0.002	0.000	0.000	0.000	0.000
180	A	223	ARG	1	0.969	0.978	37.037	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	224	PHE	0	-0.017	0.007	37.681	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	LEU	0	-0.005	0.000	34.075	0.002	0.002	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.772	-0.889	33.477	0.002	0.002	0.000	0.000	0.000	0.000
184	A	227	SER	0	-0.101	-0.052	33.882	0.000	0.000	0.000	0.000	0.000	0.000
185	A	228	HIS	0	0.004	0.012	32.954	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	LEU	0	-0.068	-0.042	28.181	0.006	0.006	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.866	-0.935	25.912	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.929	-0.968	28.974	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	232	ALA	0	-0.070	-0.014	26.227	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	233	GLU	-1	-0.774	-0.849	27.185	-0.060	-0.060	0.000	0.000	0.000	0.000
191	A	234	PRO	0	-0.010	0.008	23.440	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	235	TYR	0	0.029	-0.008	17.095	0.004	0.004	0.000	0.000	0.000	0.000
193	A	236	LEU	0	0.062	0.023	18.070	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	237	LEU	0	0.018	0.026	22.010	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	238	THR	0	-0.028	-0.041	24.353	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	239	MET	0	-0.047	-0.015	20.090	0.002	0.002	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.030	0.018	24.091	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	241	LYS	1	0.864	0.903	26.211	0.059	0.059	0.000	0.000	0.000	0.000
199	A	242	LYS	1	0.816	0.911	25.045	0.107	0.107	0.000	0.000	0.000	0.000
200	A	243	ALA	0	0.011	0.005	25.580	0.001	0.001	0.000	0.000	0.000	0.000
201	A	244	LEU	0	0.038	0.008	27.550	0.003	0.003	0.000	0.000	0.000	0.000
202	A	245	LYS	1	0.882	0.956	30.817	0.084	0.084	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.032	-0.015	29.587	0.006	0.006	0.000	0.000	0.000	0.000
204	A	247	GLU	-1	-0.982	-0.969	30.893	-0.085	-0.085	0.000	0.000	0.000	0.000

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