FMO DATABASE

FMODB ID: 9Y532

Calculation Name: 2PBE-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PBE

Chain ID: A

ChEMBL ID:

UniProt ID: P17585

Base Structure: X-ray

Registration Date: 2021-09-06

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3930612.824108
FMO2-HF: Nuclear repulsion	3815112.406183
FMO2-HF: Total energy	-115500.417924
FMO2-MP2: Total energy	-115832.155492

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
1.146	0.758	2.888	-1.108	-1.392	-0.005

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.015

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	2	ARG	1	0.886	0.953	3.768	0.275	1.505	-0.003	-0.592	-0.635	-0.002
4	A	3	SER	0	0.024	0.031	6.026	0.095	0.095	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.822	-0.933	9.560	-0.384	-0.384	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.142	-0.071	12.462	0.073	0.073	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.856	-0.938	7.891	-0.487	-0.487	0.000	0.000	0.000	0.000
8	A	7	MET	0	-0.028	0.004	8.581	0.116	0.116	0.000	0.000	0.000	0.000
9	A	8	MET	0	-0.018	-0.003	11.107	0.061	0.061	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.884	-0.943	13.645	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.024	0.013	9.596	0.032	0.032	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.044	0.021	12.645	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.014	0.005	16.395	0.008	0.008	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.901	-0.982	17.037	0.053	0.053	0.000	0.000	0.000	0.000
15	A	14	PHE	0	-0.007	0.006	17.234	0.009	0.009	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.023	0.006	19.071	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.054	-0.021	21.699	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.055	-0.025	20.649	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.816	-0.895	23.002	0.067	0.067	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.958	-0.990	24.934	0.030	0.030	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.880	0.946	24.219	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.024	0.008	22.554	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.822	0.920	26.777	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.015	0.005	27.964	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.008	0.016	21.741	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.007	-0.019	24.215	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.030	-0.018	18.912	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.961	-0.992	21.630	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	28	NME	0	-0.020	0.010	23.242	0.009	0.009	0.000	0.000	0.000	0.000
30	A	39	ACE	0	-0.017	-0.019	21.061	0.004	0.004	0.000	0.000	0.000	0.000
31	A	40	PHE	0	-0.045	-0.034	17.087	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	41	GLN	0	-0.002	-0.010	11.358	0.058	0.058	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.879	-0.921	14.004	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.030	-0.022	10.780	0.028	0.028	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.807	-0.903	15.846	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.051	-0.024	17.133	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	46	SER	0	0.032	0.021	20.152	0.010	0.010	0.000	0.000	0.000	0.000
38	A	47	TYR	0	-0.051	-0.042	18.570	0.000	0.000	0.000	0.000	0.000	0.000
39	A	48	PHE	0	0.031	0.012	24.430	0.003	0.003	0.000	0.000	0.000	0.000
40	A	49	VAL	0	0.027	-0.007	25.940	0.001	0.001	0.000	0.000	0.000	0.000
41	A	50	THR	0	-0.024	-0.012	28.994	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.874	-0.944	30.813	0.040	0.040	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.039	0.007	28.263	0.005	0.005	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.843	-0.946	28.418	0.047	0.047	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.001	0.015	28.733	0.007	0.007	0.000	0.000	0.000	0.000
46	A	55	PHE	0	-0.072	-0.054	23.140	0.006	0.006	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.883	0.961	24.756	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.945	-0.940	26.926	0.068	0.068	0.000	0.000	0.000	0.000
49	A	58	ASN	0	-0.071	-0.058	23.574	0.019	0.019	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.819	-0.917	19.488	0.118	0.118	0.000	0.000	0.000	0.000
51	A	60	GLN	0	-0.030	-0.013	18.854	0.027	0.027	0.000	0.000	0.000	0.000
52	A	61	TRP	0	-0.010	-0.004	18.175	0.028	0.028	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.027	0.013	15.949	0.007	0.007	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.906	-0.940	13.743	0.405	0.405	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.057	-0.021	12.691	0.072	0.072	0.000	0.000	0.000	0.000
56	A	65	PHE	0	-0.027	-0.007	11.657	0.011	0.011	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.028	-0.011	8.190	0.038	0.038	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.806	0.904	7.396	-0.698	-0.698	0.000	0.000	0.000	0.000
59	A	68	ARG	1	0.972	0.992	7.692	-0.177	-0.177	0.000	0.000	0.000	0.000
60	A	69	ILE	0	-0.012	0.006	7.948	0.011	0.011	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.041	-0.029	11.101	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	71	MET	0	-0.018	-0.016	14.117	0.011	0.011	0.000	0.000	0.000	0.000
63	A	72	GLN	0	-0.010	0.002	16.865	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.947	0.971	20.314	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.004	-0.005	22.344	0.001	0.001	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.810	-0.896	25.555	0.022	0.022	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.950	-0.982	26.141	0.064	0.064	0.000	0.000	0.000	0.000
68	A	77	MET	0	-0.071	-0.018	25.146	0.007	0.007	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.960	-0.971	28.752	0.038	0.038	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.078	-0.043	29.310	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	80	PHE	0	-0.035	-0.033	27.205	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.001	0.022	31.053	0.003	0.003	0.000	0.000	0.000	0.000
73	A	82	PRO	0	0.050	0.025	30.996	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	83	GLU	-1	-0.955	-0.993	31.522	0.006	0.006	0.000	0.000	0.000	0.000
75	A	84	LEU	0	-0.016	0.012	27.046	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	85	GLY	0	-0.013	-0.011	31.387	0.001	0.001	0.000	0.000	0.000	0.000
77	A	86	ASN	0	-0.051	-0.023	33.105	0.005	0.005	0.000	0.000	0.000	0.000
78	A	87	TRP	0	-0.053	-0.021	27.870	0.003	0.003	0.000	0.000	0.000	0.000
79	A	88	PHE	0	0.026	0.005	24.397	0.003	0.003	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.027	-0.023	22.457	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	90	TYR	0	0.007	-0.014	18.459	0.011	0.011	0.000	0.000	0.000	0.000
82	A	91	ILE	0	0.022	0.028	17.088	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.041	-0.034	11.766	0.030	0.030	0.000	0.000	0.000	0.000
84	A	93	LEU	0	0.030	0.023	10.383	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	94	PHE	0	0.006	-0.034	6.868	0.106	0.106	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.892	-0.961	5.035	1.278	1.278	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.902	-0.944	2.352	0.367	-0.321	2.868	-1.284	-0.896	-0.002
88	A	97	GLY	0	-0.001	0.004	3.333	-0.712	-1.642	0.023	0.768	0.139	-0.001
89	A	98	ASN	0	-0.052	-0.032	6.458	0.124	0.124	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.923	0.975	8.769	0.210	0.210	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.074	-0.025	12.214	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.846	-0.923	14.417	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.044	-0.016	17.883	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	103	THR	0	0.030	0.006	19.649	0.009	0.009	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.067	-0.032	22.579	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	105	ILE	0	0.012	0.013	25.559	0.000	0.000	0.000	0.000	0.000	0.000
97	A	106	PRO	0	0.023	0.016	28.931	0.001	0.001	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.004	-0.011	31.271	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.861	0.931	32.744	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.787	-0.914	33.761	0.007	0.007	0.000	0.000	0.000	0.000
101	A	110	ALA	0	0.000	0.016	32.938	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	111	GLU	-1	-0.873	-0.963	33.977	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	112	ASP	-1	-0.916	-0.952	36.838	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	113	TYR	0	0.001	-0.009	27.550	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	114	PHE	0	-0.035	-0.037	30.772	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.067	0.022	34.767	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	116	ASN	0	-0.051	-0.012	35.603	0.000	0.000	0.000	0.000	0.000	0.000
108	A	117	ASN	0	-0.041	-0.024	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.840	-0.924	33.294	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	119	GLY	0	-0.059	-0.039	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.021	-0.005	29.727	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	121	VAL	0	0.014	0.036	28.355	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.903	0.953	24.667	0.078	0.078	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.012	0.003	25.498	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	LEU	0	-0.087	-0.052	20.970	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.023	-0.023	24.615	0.000	0.000	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.745	-0.862	26.723	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	127	LYS	1	0.793	0.892	25.922	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.824	-0.918	31.249	0.010	0.010	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.071	-0.028	34.064	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	130	PHE	0	-0.024	-0.003	34.297	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	131	ILE	0	-0.018	0.006	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	ASN	0	-0.081	-0.045	37.205	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.054	-0.067	32.358	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.884	0.994	30.030	0.034	0.034	0.000	0.000	0.000	0.000
126	A	135	VAL	0	-0.088	-0.022	34.064	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	THR	0	0.156	0.010	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	137	PRO	0	0.061	0.010	33.830	0.001	0.001	0.000	0.000	0.000	0.000
129	A	138	ASN	0	-0.072	-0.009	29.594	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	139	ASH	0	0.013	0.014	27.784	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.995	1.010	30.549	0.042	0.042	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.029	0.000	30.474	0.002	0.002	0.000	0.000	0.000	0.000
133	A	142	TYR	0	0.022	0.004	27.393	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.004	0.011	28.215	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	ILE	0	0.005	0.009	30.515	0.001	0.001	0.000	0.000	0.000	0.000
136	A	145	LYS	1	1.008	0.999	32.316	0.021	0.021	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.993	1.000	34.987	0.009	0.009	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.010	0.024	38.050	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	THR	0	0.012	0.012	40.293	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.054	0.007	43.838	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.948	0.974	46.149	0.020	0.020	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.846	-0.913	40.602	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	152	PHE	0	-0.021	-0.023	41.610	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	153	ASP	-1	-0.885	-0.946	42.825	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	154	ASP	-1	-0.853	-0.936	42.686	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	155	CYS	0	-0.112	-0.035	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	CYS	0	-0.042	-0.024	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	ASN	0	-0.053	-0.025	43.270	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.819	-0.928	39.748	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	159	PHE	0	-0.059	-0.027	37.858	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	TRP	0	0.011	-0.012	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	MET	0	0.017	0.022	44.469	0.000	0.000	0.000	0.000	0.000	0.000
153	A	162	VAL	0	0.041	0.033	40.042	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	SER	0	0.038	0.028	41.977	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.063	-0.053	42.932	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	TYR	0	-0.067	-0.030	43.099	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	VAL	0	0.032	0.020	39.911	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.014	0.005	42.748	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.923	0.952	45.896	0.029	0.029	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.032	0.018	44.132	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.035	-0.011	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.028	-0.010	45.245	0.001	0.001	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.891	0.943	48.275	0.030	0.030	0.000	0.000	0.000	0.000
164	A	173	ASN	0	-0.052	-0.022	46.499	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.881	-0.927	44.408	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	175	ILE	0	-0.022	-0.023	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	LEU	0	0.036	0.002	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.042	0.039	38.469	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.021	-0.023	40.085	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.015	-0.027	34.366	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.879	-0.929	35.043	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	181	HIS	0	0.064	0.029	35.616	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.045	-0.019	34.795	0.001	0.001	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.009	-0.027	31.256	0.003	0.003	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.961	-0.976	31.859	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.027	0.003	33.636	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.015	-0.001	36.120	0.002	0.002	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.879	0.912	30.170	0.060	0.060	0.000	0.000	0.000	0.000
179	A	188	PRO	0	-0.002	0.001	31.116	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	ASN	0	0.016	0.006	32.518	0.004	0.004	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.002	0.012	33.612	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	LEU	0	0.014	-0.003	28.024	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.892	0.961	31.737	0.042	0.042	0.000	0.000	0.000	0.000
184	A	193	MET	0	-0.002	0.021	33.445	0.004	0.004	0.000	0.000	0.000	0.000
185	A	194	MET	0	-0.024	-0.013	31.019	0.002	0.002	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.016	0.001	30.511	0.003	0.003	0.000	0.000	0.000	0.000
187	A	196	TRP	0	-0.002	-0.024	31.708	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	HIS	0	0.029	0.017	34.458	0.002	0.002	0.000	0.000	0.000	0.000
189	A	198	ILE	0	0.002	0.001	29.033	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.037	-0.043	32.495	0.003	0.003	0.000	0.000	0.000	0.000
191	A	200	SER	0	-0.068	-0.006	33.619	0.003	0.003	0.000	0.000	0.000	0.000
192	A	201	GLN	0	-0.057	-0.028	33.068	0.002	0.002	0.000	0.000	0.000	0.000
193	A	202	LYS	1	0.857	0.938	29.942	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.068	0.052	33.655	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.027	-0.011	28.472	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.056	-0.022	31.318	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	206	PHE	0	0.011	-0.003	26.474	0.002	0.002	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.010	0.009	25.388	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	208	MET	0	0.021	0.005	25.315	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.013	0.009	22.641	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	210	LYS	1	0.932	0.960	21.986	0.107	0.107	0.000	0.000	0.000	0.000
202	A	211	ASN	0	-0.002	-0.018	22.480	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	212	TYR	0	0.018	-0.009	23.895	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.906	0.984	17.333	0.164	0.164	0.000	0.000	0.000	0.000
205	A	214	PHE	0	0.056	0.020	18.071	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	215	MET	0	0.018	0.020	21.457	0.012	0.012	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.910	0.958	18.870	0.042	0.042	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.826	0.927	17.228	0.023	0.023	0.000	0.000	0.000	0.000
209	A	218	TYR	0	0.034	0.015	21.457	0.008	0.008	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.046	-0.011	25.214	0.004	0.004	0.000	0.000	0.000	0.000
211	A	220	SER	0	-0.002	-0.008	25.198	0.003	0.003	0.000	0.000	0.000	0.000
212	A	221	ASN	0	0.043	-0.015	23.902	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	222	LYS	1	0.970	0.996	26.434	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.799	-0.889	28.970	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	224	TRP	0	0.048	0.012	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	225	GLU	-1	-0.928	-0.960	27.045	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.816	-0.885	28.793	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.034	0.043	26.834	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	228	MET	0	-0.033	-0.002	25.114	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.058	-0.050	28.513	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.060	-0.037	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	TYR	0	-0.013	0.009	27.515	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.036	-0.028	31.386	0.005	0.005	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.008	0.005	31.588	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	234	ASN	0	0.031	0.018	33.426	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.069	0.016	35.675	0.003	0.003	0.000	0.000	0.000	0.000
227	A	236	TYR	0	0.063	0.029	39.417	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	GLN	0	0.004	-0.006	42.298	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.852	-0.924	37.041	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	239	MET	0	0.027	0.016	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	TRP	0	0.041	0.020	39.173	0.001	0.001	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.899	0.971	37.160	0.033	0.033	0.000	0.000	0.000	0.000
233	A	242	SER	0	0.024	0.016	35.535	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	LEU	0	0.016	0.013	37.174	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	PHE	0	-0.003	-0.012	39.655	0.001	0.001	0.000	0.000	0.000	0.000
236	A	245	THR	0	-0.028	-0.009	35.424	0.003	0.003	0.000	0.000	0.000	0.000
237	A	246	CYS	0	-0.023	-0.018	36.085	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	TYR	0	-0.024	-0.019	37.742	0.002	0.002	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.042	-0.019	39.883	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	LEU	0	0.010	-0.004	34.079	0.002	0.002	0.000	0.000	0.000	0.000
241	A	250	PHE	0	0.041	0.023	37.880	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.854	0.949	39.519	0.020	0.020	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.870	0.952	36.633	0.011	0.011	0.000	0.000	0.000	0.000
244	A	253	TYR	0	-0.022	-0.052	34.283	0.003	0.003	0.000	0.000	0.000	0.000
245	A	254	SER	0	0.021	-0.015	38.889	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	LYS	1	0.925	0.968	41.526	0.013	0.013	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.012	0.017	39.761	0.001	0.001	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.003	0.002	38.397	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.081	-0.058	41.241	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	GLU	-1	-0.942	-0.968	44.811	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	260	GLY	0	-0.014	-0.002	42.943	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	LEU	0	-0.070	-0.037	40.880	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	ALA	0	-0.009	0.014	45.016	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	TYR	0	-0.092	-0.066	43.296	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	LYS	1	0.962	0.970	48.231	0.013	0.013	0.000	0.000	0.000	0.000
256	A	265	TYR	0	-0.037	-0.048	44.982	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	PRO	0	-0.017	-0.016	46.555	0.000	0.000	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.887	-0.929	49.558	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	268	TYR	0	-0.020	-0.025	46.614	0.000	0.000	0.000	0.000	0.000	0.000
260	A	269	ASP	-1	-0.782	-0.858	46.758	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.908	-0.958	47.969	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	271	GLY	0	-0.001	-0.001	51.438	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	ILE	0	-0.027	-0.035	47.029	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	THR	0	0.020	0.018	48.333	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.954	0.980	49.680	0.014	0.014	0.000	0.000	0.000	0.000
266	A	275	TYR	0	-0.031	-0.011	49.748	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	276	THR	0	-0.030	-0.019	46.903	0.000	0.000	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.892	-0.943	49.783	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	278	GLY	0	-0.015	-0.008	51.498	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	ILE	0	-0.088	-0.049	50.538	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	TYR	0	-0.033	-0.005	46.500	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	281	CYS	0	-0.069	-0.025	50.583	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	SER	0	-0.053	-0.023	53.689	0.000	0.000	0.000	0.000	0.000	0.000
274	A	283	NME	0	0.022	0.013	54.768	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )