FMO DATABASE

FMODB ID: YY622

Calculation Name: 4A8J-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: B

ChEMBL ID:

UniProt ID: Q02884

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2925930.73028
FMO2-HF: Nuclear repulsion	2833095.638982
FMO2-HF: Total energy	-92835.091298
FMO2-MP2: Total energy	-93106.789721

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(B:1:ACE )

Summations of interaction energy for fragment #1(B:1:ACE )

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.
2.972	4.619	0.693	-1.066	-1.273	-0.004

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.024

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	B	3	SER	0	-0.020	-0.002	3.811	0.972	1.870	-0.006	-0.435	-0.457	0.000
4	B	4	SER	0	0.105	0.036	4.387	0.016	0.110	0.000	-0.012	-0.082	0.000
5	B	5	SER	0	-0.048	-0.022	4.039	-0.632	-0.602	0.001	-0.034	0.003	0.000
6	B	6	HIS	0	0.040	0.021	2.908	0.855	1.427	0.698	-0.584	-0.685	-0.004
7	B	7	ASN	0	0.054	0.017	5.169	0.209	0.262	0.000	-0.001	-0.052	0.000
8	B	8	PRO	0	0.035	0.015	8.336	-0.101	-0.101	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.110	0.065	10.745	-0.028	-0.028	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.042	-0.014	11.439	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.027	-0.011	10.777	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.026	0.023	13.024	0.003	0.003	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.982	0.990	15.998	0.034	0.034	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.845	0.950	13.943	0.280	0.280	0.000	0.000	0.000	0.000
15	B	15	ILE	0	0.016	0.012	15.474	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.013	0.011	18.769	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.044	-0.062	20.162	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.015	-0.015	21.923	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	THR	0	-0.037	-0.063	18.497	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.952	-0.941	14.555	-0.349	-0.349	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.088	-0.041	18.290	0.022	0.022	0.000	0.000	0.000	0.000
22	B	22	SER	0	0.035	-0.007	19.441	-0.022	-0.022	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.002	0.010	21.657	0.010	0.010	0.000	0.000	0.000	0.000
24	B	24	PHE	0	0.030	0.021	24.271	0.010	0.010	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.008	-0.007	22.196	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.002	0.008	24.088	0.006	0.006	0.000	0.000	0.000	0.000
27	B	27	CYS	0	-0.041	-0.033	24.608	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	LEU	0	0.000	0.010	25.348	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	ASP	-1	-0.767	-0.858	27.722	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	30	SER	0	0.018	0.004	30.384	0.001	0.001	0.000	0.000	0.000	0.000
31	B	31	ILE	0	0.031	0.006	33.392	0.000	0.000	0.000	0.000	0.000	0.000
32	B	32	ALA	0	0.009	0.021	33.265	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.033	-0.039	29.303	0.004	0.004	0.000	0.000	0.000	0.000
34	B	34	THR	0	0.015	0.023	31.359	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.045	-0.012	29.583	0.001	0.001	0.000	0.000	0.000	0.000
36	B	36	TYR	0	-0.012	-0.004	30.135	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.929	0.974	30.082	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.056	0.032	23.296	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	39	ILE	0	0.013	0.001	26.911	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.015	-0.019	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.737	-0.801	24.649	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	42	PHE	0	-0.001	0.004	22.817	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	43	VAL	0	-0.055	-0.026	26.131	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.008	0.013	26.055	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	45	GLN	0	0.046	0.013	22.403	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.129	-0.055	24.793	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.975	0.978	26.214	0.041	0.041	0.000	0.000	0.000	0.000
48	B	48	SER	0	-0.045	-0.010	25.603	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.876	0.941	18.821	0.124	0.124	0.000	0.000	0.000	0.000
50	B	50	GLY	0	0.006	0.001	24.920	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.056	0.048	24.282	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.870	-0.958	28.493	-0.046	-0.046	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.122	-0.093	25.541	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	PRO	0	-0.025	-0.002	31.715	0.004	0.004	0.000	0.000	0.000	0.000
55	B	55	ILE	0	0.000	-0.009	32.013	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	56	VAL	0	0.015	0.011	34.514	0.004	0.004	0.000	0.000	0.000	0.000
57	B	57	TYR	0	-0.022	-0.027	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	ILE	0	-0.020	-0.022	36.079	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.045	-0.032	37.886	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	PHE	0	0.024	-0.008	38.665	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.801	-0.887	38.185	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	THR	0	-0.020	-0.009	39.198	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.040	0.008	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.045	-0.021	42.616	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.948	0.971	41.602	0.021	0.021	0.000	0.000	0.000	0.000
66	B	66	PRO	0	0.029	0.026	37.095	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	SER	0	0.018	-0.001	38.425	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	68	TYR	0	-0.027	-0.013	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	69	CYS	0	-0.075	-0.017	36.072	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.001	0.001	37.266	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	GLN	0	0.018	0.008	39.029	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.026	-0.016	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.003	-0.002	40.273	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.833	-0.893	42.220	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.036	-0.030	41.998	0.000	0.000	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.062	-0.044	44.058	0.001	0.001	0.000	0.000	0.000	0.000
77	B	77	GLN	0	-0.023	0.000	46.458	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	MET	0	-0.057	-0.007	44.463	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	ASP	-1	-0.811	-0.892	47.151	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	80	PHE	0	0.044	-0.003	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	81	VAL	0	0.012	-0.003	43.615	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	82	HIS	0	-0.070	-0.049	45.053	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.051	0.034	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	VAL	0	0.011	0.004	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.954	0.970	41.261	0.026	0.026	0.000	0.000	0.000	0.000
86	B	86	GLN	0	-0.004	0.010	43.257	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	87	ILE	0	0.007	0.004	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	88	ILE	0	0.026	0.007	38.613	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.111	-0.040	39.866	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	TYR	0	-0.027	-0.024	39.576	0.001	0.001	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.053	-0.032	34.182	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	92	PRO	0	-0.059	-0.026	34.792	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.069	0.048	37.410	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.024	-0.030	35.865	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	THR	0	0.018	0.001	37.670	0.003	0.003	0.000	0.000	0.000	0.000
96	B	96	ALA	0	0.012	0.023	38.770	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	THR	0	-0.056	-0.041	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	98	GLN	0	-0.021	-0.002	29.257	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.015	0.023	34.379	0.004	0.004	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.978	0.986	32.334	0.047	0.047	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.932	0.966	23.924	0.118	0.118	0.000	0.000	0.000	0.000
102	B	102	HIS	0	0.019	0.004	30.411	0.007	0.007	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.002	0.013	28.021	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.021	0.002	30.599	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	ILE	0	-0.003	0.004	30.786	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.008	0.005	32.513	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.748	-0.856	33.369	-0.023	-0.023	0.000	0.000	0.000	0.000
108	B	108	SER	0	0.012	0.011	34.858	0.001	0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	0.013	-0.024	31.090	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	ASN	0	-0.013	-0.003	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	TYR	0	0.039	0.038	37.461	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	ILE	0	-0.048	-0.005	36.636	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.044	-0.045	38.723	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	THR	0	0.081	0.024	36.220	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.821	-0.885	37.537	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	116	TYR	0	-0.055	-0.025	39.592	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	117	ILE	0	-0.005	0.011	32.939	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	118	THR	0	0.021	-0.007	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.928	0.973	34.666	0.029	0.029	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.007	-0.006	34.554	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.010	-0.019	29.959	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	122	SER	0	-0.069	-0.026	32.530	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.900	-0.950	34.277	-0.040	-0.040	0.000	0.000	0.000	0.000
124	B	124	ILE	0	-0.018	-0.004	33.191	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	125	ALA	0	-0.021	0.009	30.640	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	126	SER	0	0.041	-0.003	30.525	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	PRO	0	-0.025	-0.002	28.444	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	128	HIS	0	-0.032	-0.025	28.366	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	129	CYS	0	-0.032	0.004	29.901	0.004	0.004	0.000	0.000	0.000	0.000
130	B	130	THR	0	-0.012	0.009	24.697	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.013	-0.002	27.578	0.007	0.007	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.026	-0.013	26.044	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	133	ALA	0	0.013	0.007	28.211	0.005	0.005	0.000	0.000	0.000	0.000
134	B	134	THR	0	0.038	0.047	28.902	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	TYR	0	-0.038	-0.013	30.339	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	HIS	1	0.786	0.832	31.299	0.015	0.015	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.872	0.919	27.499	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	ASP	-1	-0.828	-0.917	32.843	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	ILE	0	-0.033	-0.007	36.262	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.905	0.949	37.749	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.817	-0.916	37.526	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.820	-0.929	40.316	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.014	0.004	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.899	0.947	42.025	0.018	0.018	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.035	-0.060	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	VAL	0	-0.035	-0.006	45.507	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	ILE	0	-0.024	-0.004	47.943	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	PRO	0	-0.097	-0.041	43.989	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	ASP	-1	-0.786	-0.892	46.055	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	150	TRP	0	-0.017	-0.016	45.450	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	ASN	0	-0.081	-0.033	44.961	0.001	0.001	0.000	0.000	0.000	0.000
152	B	152	ASN	0	-0.003	0.013	42.080	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	153	ASN	0	-0.018	-0.021	38.849	0.002	0.002	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.050	-0.013	36.114	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	155	PRO	0	-0.001	0.002	33.015	0.002	0.002	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.791	-0.876	33.176	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.860	0.922	33.535	0.017	0.017	0.000	0.000	0.000	0.000
158	B	158	LEU	0	0.022	0.019	28.398	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.006	-0.026	29.065	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.025	-0.007	28.576	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.013	-0.014	28.990	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	162	GLN	0	0.012	-0.011	24.685	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	PHE	0	-0.045	-0.001	24.240	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.044	-0.034	25.062	-0.009	-0.009	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.017	0.013	23.831	-0.009	-0.009	0.000	0.000	0.000	0.000
166	B	166	THR	0	-0.038	-0.026	20.650	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	167	THR	0	-0.026	-0.007	18.367	-0.020	-0.020	0.000	0.000	0.000	0.000
168	B	168	ILE	0	0.020	0.026	19.719	0.008	0.008	0.000	0.000	0.000	0.000
169	B	169	VAL	0	-0.002	-0.011	20.070	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	170	ASP	-1	-0.797	-0.869	22.073	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	ILE	0	-0.011	-0.008	23.481	0.004	0.004	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.875	-0.937	25.627	0.018	0.018	0.000	0.000	0.000	0.000
173	B	173	VAL	0	-0.023	-0.012	27.437	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.005	0.001	26.216	0.004	0.004	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.017	-0.002	29.084	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	176	THR	0	-0.002	-0.011	31.569	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.047	-0.015	33.717	0.001	0.001	0.000	0.000	0.000	0.000
178	B	178	THR	0	-0.005	-0.026	36.297	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.057	0.000	37.930	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	ASP	-1	-0.841	-0.923	34.186	0.035	0.035	0.000	0.000	0.000	0.000
181	B	181	THR	0	-0.006	-0.045	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.915	-0.955	33.449	0.024	0.024	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.812	-0.895	35.973	0.026	0.026	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.061	-0.038	35.749	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	185	SER	0	0.003	0.004	34.908	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	186	GLU	-1	-0.938	-0.958	37.426	0.019	0.019	0.000	0.000	0.000	0.000
187	B	187	LEU	0	-0.023	-0.017	40.914	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	188	LEU	0	-0.057	-0.036	36.526	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	189	ASN	0	-0.031	-0.010	39.466	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	GLU	-1	-0.985	-0.984	42.237	0.011	0.011	0.000	0.000	0.000	0.000
191	B	191	PHE	0	-0.065	-0.039	42.892	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	192	ARG	1	0.901	0.966	44.745	-0.012	-0.012	0.000	0.000	0.000	0.000
193	B	193	ILE	0	-0.019	-0.010	40.769	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	PRO	0	0.021	0.032	39.041	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	ARG	1	0.926	0.938	40.700	-0.016	-0.016	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.027	0.010	37.365	0.001	0.001	0.000	0.000	0.000	0.000
197	B	197	LEU	0	0.008	0.021	34.859	0.002	0.002	0.000	0.000	0.000	0.000
198	B	198	ASN	0	-0.040	-0.031	33.816	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	199	ASN	0	-0.015	0.008	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	200	ASP	-1	-0.833	-0.922	31.301	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.034	0.018	26.630	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	202	PHE	0	-0.033	-0.016	25.308	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	GLN	0	0.058	0.027	22.090	0.002	0.002	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.029	-0.020	20.198	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	205	ARG	1	0.912	0.964	18.533	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.061	-0.024	14.417	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	207	VAL	0	0.052	0.019	16.072	0.006	0.006	0.000	0.000	0.000	0.000
208	B	208	ASN	0	-0.010	-0.014	12.668	0.014	0.014	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.921	0.970	14.592	0.088	0.088	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.863	0.931	6.537	0.830	0.830	0.000	0.000	0.000	0.000
211	B	211	LYS	1	1.028	0.999	14.722	0.304	0.304	0.000	0.000	0.000	0.000
212	B	212	SER	0	-0.064	-0.028	13.181	0.022	0.022	0.000	0.000	0.000	0.000
213	B	213	GLY	0	0.056	0.033	15.803	0.025	0.025	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.844	0.919	9.021	0.226	0.226	0.000	0.000	0.000	0.000
215	B	215	SER	0	0.043	0.022	14.573	-0.028	-0.028	0.000	0.000	0.000	0.000
216	B	216	LEU	0	-0.115	-0.055	8.751	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.838	-0.930	12.730	0.009	0.009	0.000	0.000	0.000	0.000
218	B	218	TYR	0	-0.050	-0.034	8.804	-0.015	-0.015	0.000	0.000	0.000	0.000
219	B	219	ASP	-1	-0.851	-0.903	14.032	0.054	0.054	0.000	0.000	0.000	0.000
220	B	220	PHE	0	-0.041	-0.047	13.703	0.011	0.011	0.000	0.000	0.000	0.000
221	B	221	ILE	0	0.055	0.040	18.412	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	222	VAL	0	-0.019	-0.018	21.147	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	223	ASN	0	0.068	0.048	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	224	SER	0	-0.032	-0.074	26.259	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	225	ASN	0	-0.020	-0.005	28.176	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.103	-0.132	27.183	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	HIS	1	0.818	0.895	25.143	0.013	0.013	0.000	0.000	0.000	0.000
228	B	228	GLU	-1	-0.881	-0.846	22.440	0.015	0.015	0.000	0.000	0.000	0.000
229	B	229	TYR	0	-0.098	-0.126	18.494	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	230	GLU	-1	-0.919	-0.955	17.647	0.079	0.079	0.000	0.000	0.000	0.000
231	B	231	LEU	0	-0.074	-0.045	12.247	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.028	0.011	16.001	0.006	0.006	0.000	0.000	0.000	0.000
233	B	233	NME	0	-0.010	0.012	15.039	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ACE )