FMO DATABASE

FMODB ID: 4NM9N

Calculation Name: 3HLK-A-Xray312

Preferred Name: Acyl-coenzyme A thioesterase 2, mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HLK

Chain ID: A

ChEMBL ID: CHEMBL2189135

UniProt ID: P49753

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7016387.270295
FMO2-HF: Nuclear repulsion	6857808.022975
FMO2-HF: Total energy	-158579.24732
FMO2-MP2: Total energy	-159042.117561

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:57:ACE )

Summations of interaction energy for fragment #1(A:57: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.
0.924	1.712	-0.005	-0.37	-0.413	0

Interaction energy analysis for fragmet #1(A:57:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.006

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].
3	A	59	VAL	0	0.019	0.024	3.863	0.875	1.663	-0.005	-0.370	-0.413
4	A	60	PRO	0	0.017	0.010	6.851	-0.076	-0.076	0.000	0.000	0.000
5	A	61	ALA	0	0.001	0.002	9.868	-0.038	-0.038	0.000	0.000	0.000
6	A	62	ARG	1	0.966	0.974	12.712	0.376	0.376	0.000	0.000	0.000
7	A	63	MET	0	0.003	0.000	15.582	0.018	0.018	0.000	0.000	0.000
8	A	64	ALA	0	0.006	0.007	18.312	-0.009	-0.009	0.000	0.000	0.000
9	A	65	ALA	0	0.015	0.018	21.494	0.003	0.003	0.000	0.000	0.000
10	A	66	THR	0	-0.039	-0.014	24.335	0.010	0.010	0.000	0.000	0.000
11	A	67	LEU	0	0.035	0.008	26.958	-0.002	-0.002	0.000	0.000	0.000
12	A	68	ILE	0	-0.039	-0.023	28.259	0.003	0.003	0.000	0.000	0.000
13	A	69	LEU	0	-0.019	-0.019	32.366	0.000	0.000	0.000	0.000	0.000
14	A	70	GLU	-1	-0.957	-0.941	36.185	-0.044	-0.044	0.000	0.000	0.000
15	A	71	PRO	0	0.049	0.002	38.648	0.000	0.000	0.000	0.000	0.000
16	A	72	ALA	0	0.029	0.007	36.316	0.000	0.000	0.000	0.000	0.000
17	A	73	GLY	0	-0.032	-0.008	38.075	0.000	0.000	0.000	0.000	0.000
18	A	74	ARG	1	0.907	0.944	40.869	0.020	0.020	0.000	0.000	0.000
19	A	75	CYS	0	0.040	0.053	43.649	0.000	0.000	0.000	0.000	0.000
20	A	76	CYS	0	-0.001	0.004	45.639	0.001	0.001	0.000	0.000	0.000
21	A	77	TRP	0	0.034	0.001	47.955	-0.002	-0.002	0.000	0.000	0.000
22	A	78	ASP	-1	-0.804	-0.897	50.069	-0.024	-0.024	0.000	0.000	0.000
23	A	79	GLU	-1	-0.866	-0.932	47.098	-0.027	-0.027	0.000	0.000	0.000
24	A	80	PRO	0	-0.055	-0.031	45.566	-0.001	-0.001	0.000	0.000	0.000
25	A	81	VAL	0	0.009	-0.008	39.844	0.001	0.001	0.000	0.000	0.000
26	A	82	ARG	1	0.855	0.918	36.207	0.052	0.052	0.000	0.000	0.000
27	A	83	ILE	0	-0.006	-0.009	35.259	-0.001	-0.001	0.000	0.000	0.000
28	A	84	ALA	0	0.036	0.013	32.090	-0.002	-0.002	0.000	0.000	0.000
29	A	85	VAL	0	-0.012	-0.002	27.831	0.001	0.001	0.000	0.000	0.000
30	A	86	ARG	1	0.869	0.927	25.410	0.081	0.081	0.000	0.000	0.000
31	A	87	GLY	0	0.025	0.003	22.263	0.001	0.001	0.000	0.000	0.000
32	A	88	LEU	0	-0.024	0.007	22.349	-0.010	-0.010	0.000	0.000	0.000
33	A	89	ALA	0	-0.018	-0.019	21.823	-0.013	-0.013	0.000	0.000	0.000
34	A	90	PRO	0	0.001	-0.015	21.430	0.015	0.015	0.000	0.000	0.000
35	A	91	GLU	-1	-0.965	-0.978	24.578	-0.125	-0.125	0.000	0.000	0.000
36	A	92	GLN	0	-0.032	-0.018	24.640	-0.003	-0.003	0.000	0.000	0.000
37	A	93	PRO	0	-0.037	-0.005	27.408	0.008	0.008	0.000	0.000	0.000
38	A	94	VAL	0	0.018	0.004	29.008	-0.004	-0.004	0.000	0.000	0.000
39	A	95	THR	0	0.018	-0.011	31.683	0.007	0.007	0.000	0.000	0.000
40	A	96	LEU	0	-0.036	0.001	33.160	-0.002	-0.002	0.000	0.000	0.000
41	A	97	ARG	1	0.889	0.923	35.941	0.059	0.059	0.000	0.000	0.000
42	A	98	ALA	0	0.006	0.015	38.055	-0.001	-0.001	0.000	0.000	0.000
43	A	99	SER	0	0.020	0.015	40.268	0.002	0.002	0.000	0.000	0.000
44	A	100	LEU	0	0.007	0.025	42.537	0.000	0.000	0.000	0.000	0.000
45	A	101	ARG	1	0.936	0.966	44.302	0.032	0.032	0.000	0.000	0.000
46	A	102	ASP	-1	-0.748	-0.877	47.647	-0.023	-0.023	0.000	0.000	0.000
47	A	103	GLU	-1	-0.754	-0.887	51.008	-0.019	-0.019	0.000	0.000	0.000
48	A	104	LYS	1	0.860	0.938	53.238	0.019	0.019	0.000	0.000	0.000
49	A	105	GLY	0	-0.003	0.006	50.296	0.000	0.000	0.000	0.000	0.000
50	A	106	ALA	0	-0.037	-0.017	49.989	-0.001	-0.001	0.000	0.000	0.000
51	A	107	LEU	0	-0.030	-0.011	44.276	0.000	0.000	0.000	0.000	0.000
52	A	108	PHE	0	-0.010	-0.005	47.388	0.001	0.001	0.000	0.000	0.000
53	A	109	GLN	0	0.000	-0.030	41.610	-0.001	-0.001	0.000	0.000	0.000
54	A	110	ALA	0	0.040	0.043	43.387	0.001	0.001	0.000	0.000	0.000
55	A	111	HIS	0	0.004	-0.007	39.560	-0.003	-0.003	0.000	0.000	0.000
56	A	112	ALA	0	0.013	0.024	39.181	0.002	0.002	0.000	0.000	0.000
57	A	113	ARG	1	0.968	0.997	36.575	0.056	0.056	0.000	0.000	0.000
58	A	114	TYR	0	0.047	0.015	34.162	0.004	0.004	0.000	0.000	0.000
59	A	115	ARG	1	0.936	0.967	30.351	0.098	0.098	0.000	0.000	0.000
60	A	116	ALA	0	-0.015	0.017	27.800	0.005	0.005	0.000	0.000	0.000
61	A	117	ASP	-1	-0.755	-0.890	28.528	-0.106	-0.106	0.000	0.000	0.000
62	A	118	THR	0	0.013	-0.017	26.711	-0.009	-0.009	0.000	0.000	0.000
63	A	119	LEU	0	-0.048	-0.029	24.500	-0.015	-0.015	0.000	0.000	0.000
64	A	120	GLY	0	-0.026	0.008	24.281	-0.009	-0.009	0.000	0.000	0.000
65	A	121	GLU	-1	-0.885	-0.936	25.398	-0.084	-0.084	0.000	0.000	0.000
66	A	122	LEU	0	-0.002	-0.001	28.340	0.002	0.002	0.000	0.000	0.000
67	A	123	ASP	-1	-0.776	-0.862	31.579	-0.058	-0.058	0.000	0.000	0.000
68	A	124	LEU	0	0.033	0.002	34.424	0.001	0.001	0.000	0.000	0.000
69	A	125	GLU	-1	-0.926	-0.964	37.846	-0.041	-0.041	0.000	0.000	0.000
70	A	126	ARG	1	0.842	0.920	32.441	0.073	0.073	0.000	0.000	0.000
71	A	127	ALA	0	-0.022	-0.001	35.076	-0.001	-0.001	0.000	0.000	0.000
72	A	128	PRO	0	-0.028	-0.013	37.205	0.002	0.002	0.000	0.000	0.000
73	A	129	ALA	0	0.014	0.015	38.581	-0.004	-0.004	0.000	0.000	0.000
74	A	130	LEU	0	-0.038	-0.030	36.004	0.002	0.002	0.000	0.000	0.000
75	A	131	GLY	0	0.008	0.000	40.424	0.002	0.002	0.000	0.000	0.000
76	A	132	GLY	0	-0.041	-0.011	41.237	-0.003	-0.003	0.000	0.000	0.000
77	A	133	SER	0	0.034	0.002	43.172	0.001	0.001	0.000	0.000	0.000
78	A	134	PHE	0	-0.022	-0.005	41.914	0.003	0.003	0.000	0.000	0.000
79	A	135	ALA	0	-0.012	-0.006	43.712	-0.003	-0.003	0.000	0.000	0.000
80	A	136	GLY	0	0.035	0.018	43.410	0.002	0.002	0.000	0.000	0.000
81	A	137	LEU	0	-0.012	-0.008	40.658	-0.002	-0.002	0.000	0.000	0.000
82	A	138	GLU	-1	-0.815	-0.903	42.955	-0.036	-0.036	0.000	0.000	0.000
83	A	139	PRO	0	0.038	0.028	41.529	-0.001	-0.001	0.000	0.000	0.000
84	A	140	MET	0	0.005	0.022	42.058	-0.001	-0.001	0.000	0.000	0.000
85	A	141	GLY	0	0.038	0.020	44.248	0.002	0.002	0.000	0.000	0.000
86	A	142	LEU	0	-0.032	-0.028	38.595	0.001	0.001	0.000	0.000	0.000
87	A	143	LEU	0	-0.009	-0.002	43.203	0.001	0.001	0.000	0.000	0.000
88	A	144	TRP	0	-0.028	-0.024	46.022	0.002	0.002	0.000	0.000	0.000
89	A	145	ALA	0	-0.024	-0.013	46.453	0.002	0.002	0.000	0.000	0.000
90	A	146	LEU	0	-0.092	-0.026	44.897	0.000	0.000	0.000	0.000	0.000
91	A	147	GLU	-1	-0.914	-0.968	48.011	-0.033	-0.033	0.000	0.000	0.000
92	A	148	PRO	0	-0.087	-0.029	48.983	-0.001	-0.001	0.000	0.000	0.000
93	A	149	GLU	-1	-0.900	-0.963	47.268	-0.032	-0.032	0.000	0.000	0.000
94	A	150	LYS	1	0.904	0.958	49.984	0.024	0.024	0.000	0.000	0.000
95	A	151	PRO	0	0.101	0.035	53.613	0.001	0.001	0.000	0.000	0.000
96	A	152	LEU	0	-0.051	-0.033	56.065	0.001	0.001	0.000	0.000	0.000
97	A	153	VAL	0	-0.053	-0.006	54.310	0.001	0.001	0.000	0.000	0.000
98	A	154	ARG	1	0.938	0.965	56.237	0.020	0.020	0.000	0.000	0.000
99	A	155	LEU	0	0.010	0.015	51.145	0.000	0.000	0.000	0.000	0.000
100	A	156	VAL	0	-0.085	-0.046	55.013	0.001	0.001	0.000	0.000	0.000
101	A	157	LYS	1	0.845	0.916	51.707	0.021	0.021	0.000	0.000	0.000
102	A	158	ARG	1	0.845	0.907	55.694	0.019	0.019	0.000	0.000	0.000
103	A	159	ASP	-1	-0.812	-0.891	55.299	-0.015	-0.015	0.000	0.000	0.000
104	A	160	VAL	0	-0.002	-0.011	54.832	-0.001	-0.001	0.000	0.000	0.000
105	A	161	ARG	1	0.871	0.930	54.350	0.014	0.014	0.000	0.000	0.000
106	A	162	THR	0	-0.010	0.012	50.340	0.000	0.000	0.000	0.000	0.000
107	A	163	PRO	0	0.009	0.007	46.502	0.000	0.000	0.000	0.000	0.000
108	A	164	LEU	0	-0.027	-0.006	47.911	0.000	0.000	0.000	0.000	0.000
109	A	165	ALA	0	-0.015	-0.008	42.425	-0.001	-0.001	0.000	0.000	0.000
110	A	166	VAL	0	-0.012	-0.013	41.294	0.000	0.000	0.000	0.000	0.000
111	A	167	GLU	-1	-0.869	-0.930	37.373	-0.043	-0.043	0.000	0.000	0.000
112	A	168	LEU	0	0.002	-0.004	36.189	0.000	0.000	0.000	0.000	0.000
113	A	169	GLU	-1	-0.849	-0.922	33.609	-0.059	-0.059	0.000	0.000	0.000
114	A	170	VAL	0	0.020	0.002	29.510	0.001	0.001	0.000	0.000	0.000
115	A	171	LEU	0	-0.009	-0.019	30.394	-0.004	-0.004	0.000	0.000	0.000
116	A	172	ASP	-1	-0.890	-0.946	26.809	-0.132	-0.132	0.000	0.000	0.000
117	A	173	GLY	0	0.068	0.040	29.343	0.005	0.005	0.000	0.000	0.000
118	A	174	HIS	0	-0.147	-0.096	31.329	0.005	0.005	0.000	0.000	0.000
119	A	175	ASP	-1	-0.908	-0.934	33.364	-0.078	-0.078	0.000	0.000	0.000
120	A	176	PRO	0	-0.077	-0.035	36.192	0.001	0.001	0.000	0.000	0.000
121	A	177	ASP	-1	-0.918	-0.958	36.817	-0.061	-0.061	0.000	0.000	0.000
122	A	178	PRO	0	-0.037	-0.014	34.668	-0.004	-0.004	0.000	0.000	0.000
123	A	179	GLY	0	0.098	0.057	30.761	0.000	0.000	0.000	0.000	0.000
124	A	180	ARG	1	0.924	0.956	22.267	0.143	0.143	0.000	0.000	0.000
125	A	181	LEU	0	0.003	0.000	29.051	-0.004	-0.004	0.000	0.000	0.000
126	A	182	LEU	0	-0.096	-0.044	24.615	-0.007	-0.007	0.000	0.000	0.000
127	A	183	CYS	0	-0.046	-0.014	26.109	-0.003	-0.003	0.000	0.000	0.000
128	A	184	GLN	0	0.052	0.013	28.695	0.000	0.000	0.000	0.000	0.000
129	A	185	THR	0	-0.027	-0.007	31.669	0.001	0.001	0.000	0.000	0.000
130	A	186	ARG	1	0.918	0.965	34.373	0.035	0.035	0.000	0.000	0.000
131	A	187	HIS	0	0.035	0.026	37.939	0.001	0.001	0.000	0.000	0.000
132	A	188	GLU	-1	-0.900	-0.948	40.270	-0.026	-0.026	0.000	0.000	0.000
133	A	189	ARG	1	0.799	0.878	43.484	0.033	0.033	0.000	0.000	0.000
134	A	190	TYR	0	-0.049	-0.050	44.368	0.002	0.002	0.000	0.000	0.000
135	A	191	PHE	0	0.063	0.009	49.529	0.000	0.000	0.000	0.000	0.000
136	A	192	LEU	0	-0.011	0.029	52.864	0.001	0.001	0.000	0.000	0.000
137	A	193	PRO	0	0.022	0.006	52.518	0.000	0.000	0.000	0.000	0.000
138	A	194	PRO	0	0.004	-0.007	50.746	0.001	0.001	0.000	0.000	0.000
139	A	195	GLY	0	0.007	0.006	52.694	0.000	0.000	0.000	0.000	0.000
140	A	196	VAL	0	-0.038	-0.007	55.689	0.001	0.001	0.000	0.000	0.000
141	A	197	ARG	1	0.784	0.884	57.834	0.011	0.011	0.000	0.000	0.000
142	A	198	ARG	1	0.825	0.899	59.832	0.013	0.013	0.000	0.000	0.000
143	A	199	GLU	-1	-0.902	-0.959	61.773	-0.010	-0.010	0.000	0.000	0.000
144	A	200	PRO	0	-0.055	-0.035	64.526	0.000	0.000	0.000	0.000	0.000
145	A	201	VAL	0	0.014	0.017	67.281	0.000	0.000	0.000	0.000	0.000
146	A	202	ARG	1	0.824	0.870	67.691	0.010	0.010	0.000	0.000	0.000
147	A	203	VAL	0	0.030	0.033	73.828	0.000	0.000	0.000	0.000	0.000
148	A	204	GLY	0	0.032	0.021	76.925	0.000	0.000	0.000	0.000	0.000
149	A	205	ARG	1	0.870	0.920	79.194	0.009	0.009	0.000	0.000	0.000
150	A	206	VAL	0	0.007	0.017	74.192	0.000	0.000	0.000	0.000	0.000
151	A	207	ARG	1	0.806	0.883	72.173	0.009	0.009	0.000	0.000	0.000
152	A	208	GLY	0	0.055	0.014	69.331	0.000	0.000	0.000	0.000	0.000
153	A	209	THR	0	-0.097	-0.048	63.644	0.001	0.001	0.000	0.000	0.000
154	A	210	LEU	0	-0.019	0.006	66.308	0.000	0.000	0.000	0.000	0.000
155	A	211	PHE	0	-0.017	-0.010	59.859	0.000	0.000	0.000	0.000	0.000
156	A	212	LEU	0	0.020	0.006	62.557	0.000	0.000	0.000	0.000	0.000
157	A	213	PRO	0	0.031	0.032	59.907	0.000	0.000	0.000	0.000	0.000
158	A	214	PRO	0	0.017	0.017	56.912	0.001	0.001	0.000	0.000	0.000
159	A	215	GLU	-1	-0.964	-0.954	59.887	-0.009	-0.009	0.000	0.000	0.000
160	A	216	PRO	0	-0.038	-0.027	61.044	0.000	0.000	0.000	0.000	0.000
161	A	217	GLY	0	0.046	0.041	64.611	0.000	0.000	0.000	0.000	0.000
162	A	218	PRO	0	-0.043	-0.041	66.995	0.000	0.000	0.000	0.000	0.000
163	A	219	PHE	0	0.007	-0.024	63.351	0.000	0.000	0.000	0.000	0.000
164	A	220	PRO	0	-0.016	0.006	66.333	0.000	0.000	0.000	0.000	0.000
165	A	221	GLY	0	0.043	0.031	67.798	0.000	0.000	0.000	0.000	0.000
166	A	222	ILE	0	-0.022	-0.017	65.624	0.000	0.000	0.000	0.000	0.000
167	A	223	VAL	0	0.014	0.008	68.878	0.000	0.000	0.000	0.000	0.000
168	A	224	ASP	-1	-0.837	-0.904	64.697	-0.016	-0.016	0.000	0.000	0.000
169	A	225	MET	0	0.015	0.001	67.976	0.000	0.000	0.000	0.000	0.000
170	A	226	PHE	0	0.075	0.023	61.855	0.000	0.000	0.000	0.000	0.000
171	A	227	GLY	0	0.017	0.015	67.870	0.001	0.001	0.000	0.000	0.000
172	A	228	THR	0	-0.028	-0.023	69.718	0.000	0.000	0.000	0.000	0.000
173	A	229	GLY	0	0.022	0.002	68.176	-0.001	-0.001	0.000	0.000	0.000
174	A	230	GLY	0	-0.064	-0.015	68.889	0.000	0.000	0.000	0.000	0.000
175	A	231	GLY	0	-0.014	0.001	67.404	-0.001	-0.001	0.000	0.000	0.000
176	A	232	LEU	0	-0.012	-0.018	65.531	0.000	0.000	0.000	0.000	0.000
177	A	233	LEU	0	-0.061	-0.025	61.965	0.000	0.000	0.000	0.000	0.000
178	A	234	GLU	-1	-0.707	-0.853	60.807	-0.014	-0.014	0.000	0.000	0.000
179	A	235	TYR	0	-0.066	-0.068	56.871	0.000	0.000	0.000	0.000	0.000
180	A	236	ARG	1	0.847	0.924	57.973	0.016	0.016	0.000	0.000	0.000
181	A	237	ALA	0	0.041	0.014	60.197	0.000	0.000	0.000	0.000	0.000
182	A	238	SER	0	-0.021	-0.027	56.699	0.000	0.000	0.000	0.000	0.000
183	A	239	LEU	0	0.006	-0.002	53.369	0.000	0.000	0.000	0.000	0.000
184	A	240	LEU	0	-0.014	-0.013	57.020	0.000	0.000	0.000	0.000	0.000
185	A	241	ALA	0	0.040	0.021	59.941	0.000	0.000	0.000	0.000	0.000
186	A	242	GLY	0	-0.011	-0.009	56.332	0.000	0.000	0.000	0.000	0.000
187	A	243	LYS	1	0.779	0.898	54.211	0.021	0.021	0.000	0.000	0.000
188	A	244	GLY	0	0.018	0.014	58.995	0.000	0.000	0.000	0.000	0.000
189	A	245	PHE	0	-0.024	-0.018	61.635	0.001	0.001	0.000	0.000	0.000
190	A	246	ALA	0	0.055	0.033	63.487	0.000	0.000	0.000	0.000	0.000
191	A	247	VAL	0	-0.041	-0.015	63.535	0.000	0.000	0.000	0.000	0.000
192	A	248	MET	0	0.005	0.004	65.517	0.000	0.000	0.000	0.000	0.000
193	A	249	ALA	0	0.023	0.028	64.773	0.000	0.000	0.000	0.000	0.000
194	A	250	LEU	0	-0.032	-0.017	66.882	0.001	0.001	0.000	0.000	0.000
195	A	251	ALA	0	0.014	0.012	69.850	0.000	0.000	0.000	0.000	0.000
196	A	252	TYR	0	-0.020	-0.044	71.339	0.001	0.001	0.000	0.000	0.000
197	A	253	TYR	0	-0.002	0.006	72.781	0.000	0.000	0.000	0.000	0.000
198	A	254	ASN	0	-0.059	-0.032	70.806	0.000	0.000	0.000	0.000	0.000
199	A	255	TYR	0	0.065	0.027	66.524	-0.001	-0.001	0.000	0.000	0.000
200	A	256	GLU	-1	-0.809	-0.889	69.218	-0.010	-0.010	0.000	0.000	0.000
201	A	257	ASP	-1	-0.873	-0.920	72.328	-0.009	-0.009	0.000	0.000	0.000
202	A	258	LEU	0	-0.023	0.011	73.320	0.000	0.000	0.000	0.000	0.000
203	A	259	PRO	0	0.008	0.001	76.799	0.000	0.000	0.000	0.000	0.000
204	A	260	LYS	1	0.969	0.971	74.531	0.010	0.010	0.000	0.000	0.000
205	A	261	THR	0	0.013	0.007	75.887	-0.001	-0.001	0.000	0.000	0.000
206	A	262	MET	0	0.004	0.005	76.388	0.000	0.000	0.000	0.000	0.000
207	A	263	GLU	-1	-0.911	-0.957	78.847	-0.010	-0.010	0.000	0.000	0.000
208	A	264	THR	0	-0.065	-0.033	82.178	0.000	0.000	0.000	0.000	0.000
209	A	265	LEU	0	-0.032	-0.007	77.715	0.000	0.000	0.000	0.000	0.000
210	A	266	HIS	0	0.028	0.007	81.978	0.000	0.000	0.000	0.000	0.000
211	A	267	LEU	0	0.032	0.001	80.497	0.000	0.000	0.000	0.000	0.000
212	A	268	GLU	-1	-0.793	-0.902	82.057	-0.009	-0.009	0.000	0.000	0.000
213	A	269	TYR	0	-0.073	-0.031	74.523	0.000	0.000	0.000	0.000	0.000
214	A	270	PHE	0	0.032	-0.009	75.110	0.000	0.000	0.000	0.000	0.000
215	A	271	GLU	-1	-0.880	-0.922	78.375	-0.009	-0.009	0.000	0.000	0.000
216	A	272	GLU	-1	-0.854	-0.926	80.323	-0.008	-0.008	0.000	0.000	0.000
217	A	273	ALA	0	-0.004	0.001	74.855	0.000	0.000	0.000	0.000	0.000
218	A	274	MET	0	-0.008	0.005	75.681	0.000	0.000	0.000	0.000	0.000
219	A	275	ASN	0	-0.004	-0.013	76.758	0.000	0.000	0.000	0.000	0.000
220	A	276	TYR	0	0.015	0.008	71.448	0.000	0.000	0.000	0.000	0.000
221	A	277	LEU	0	-0.014	-0.017	70.009	0.000	0.000	0.000	0.000	0.000
222	A	278	LEU	0	-0.030	-0.025	73.855	0.000	0.000	0.000	0.000	0.000
223	A	279	SER	0	-0.098	-0.032	76.222	0.000	0.000	0.000	0.000	0.000
224	A	280	HIS	0	0.031	0.019	69.436	0.000	0.000	0.000	0.000	0.000
225	A	281	PRO	0	0.020	0.007	71.949	0.000	0.000	0.000	0.000	0.000
226	A	282	GLU	-1	-0.810	-0.905	66.710	-0.010	-0.010	0.000	0.000	0.000
227	A	283	VAL	0	-0.037	-0.009	69.360	-0.001	-0.001	0.000	0.000	0.000
228	A	284	LYS	1	0.918	0.963	69.564	0.012	0.012	0.000	0.000	0.000
229	A	285	GLY	0	0.026	0.039	72.803	0.000	0.000	0.000	0.000	0.000
230	A	286	PRO	0	-0.044	-0.040	75.006	0.000	0.000	0.000	0.000	0.000
231	A	287	GLY	0	0.021	0.001	76.732	0.000	0.000	0.000	0.000	0.000
232	A	288	VAL	0	-0.027	-0.011	73.163	0.000	0.000	0.000	0.000	0.000
233	A	289	GLY	0	0.001	-0.005	71.027	0.000	0.000	0.000	0.000	0.000
234	A	290	LEU	0	-0.032	-0.018	71.576	0.000	0.000	0.000	0.000	0.000
235	A	291	LEU	0	0.032	0.011	64.076	0.000	0.000	0.000	0.000	0.000
236	A	292	GLY	0	-0.012	-0.004	68.681	0.000	0.000	0.000	0.000	0.000
237	A	293	ILE	0	-0.035	-0.003	64.199	0.000	0.000	0.000	0.000	0.000
238	A	294	SER	0	0.033	0.011	67.880	0.000	0.000	0.000	0.000	0.000
239	A	295	LYS	1	0.841	0.919	70.165	0.013	0.013	0.000	0.000	0.000
240	A	296	GLY	0	0.051	0.030	70.706	0.001	0.001	0.000	0.000	0.000
241	A	297	GLY	0	0.029	0.007	71.521	0.000	0.000	0.000	0.000	0.000
242	A	298	GLU	-1	-0.765	-0.883	72.356	-0.012	-0.012	0.000	0.000	0.000
243	A	299	LEU	0	-0.028	-0.024	74.253	0.000	0.000	0.000	0.000	0.000
244	A	300	CYS	0	-0.026	0.011	72.529	0.000	0.000	0.000	0.000	0.000
245	A	301	LEU	0	-0.016	0.004	75.335	0.000	0.000	0.000	0.000	0.000
246	A	302	SER	0	0.005	0.011	78.144	0.000	0.000	0.000	0.000	0.000
247	A	303	MET	0	-0.013	-0.006	76.145	0.000	0.000	0.000	0.000	0.000
248	A	304	ALA	0	0.014	-0.004	78.159	0.000	0.000	0.000	0.000	0.000
249	A	305	SER	0	-0.050	-0.032	80.126	0.000	0.000	0.000	0.000	0.000
250	A	306	PHE	0	-0.069	-0.035	83.316	0.000	0.000	0.000	0.000	0.000
251	A	307	LEU	0	-0.025	0.004	80.220	0.000	0.000	0.000	0.000	0.000
252	A	308	LYS	1	0.966	0.976	83.084	0.008	0.008	0.000	0.000	0.000
253	A	309	GLY	0	0.054	0.019	80.584	0.000	0.000	0.000	0.000	0.000
254	A	310	ILE	0	0.008	0.015	76.111	0.000	0.000	0.000	0.000	0.000
255	A	311	THR	0	-0.008	0.003	74.933	0.000	0.000	0.000	0.000	0.000
256	A	312	ALA	0	-0.019	-0.015	72.366	0.000	0.000	0.000	0.000	0.000
257	A	313	ALA	0	0.010	0.012	72.377	0.000	0.000	0.000	0.000	0.000
258	A	314	VAL	0	-0.025	-0.005	66.434	0.000	0.000	0.000	0.000	0.000
259	A	315	VAL	0	-0.017	-0.006	69.788	0.000	0.000	0.000	0.000	0.000
260	A	316	ILE	0	0.015	0.003	64.083	0.000	0.000	0.000	0.000	0.000
261	A	317	ASN	0	0.034	0.005	65.702	0.000	0.000	0.000	0.000	0.000
262	A	318	GLY	0	0.029	0.011	69.400	0.000	0.000	0.000	0.000	0.000
263	A	319	SER	0	-0.013	-0.011	72.619	0.000	0.000	0.000	0.000	0.000
264	A	320	VAL	0	0.037	0.005	76.021	0.000	0.000	0.000	0.000	0.000
265	A	321	ALA	0	-0.040	-0.004	79.250	0.000	0.000	0.000	0.000	0.000
266	A	322	ASN	0	-0.026	-0.022	79.377	0.000	0.000	0.000	0.000	0.000
267	A	323	VAL	0	0.002	-0.010	76.924	0.000	0.000	0.000	0.000	0.000
268	A	324	GLY	0	0.003	-0.012	78.413	0.000	0.000	0.000	0.000	0.000
269	A	325	GLY	0	0.035	0.021	79.460	0.000	0.000	0.000	0.000	0.000
270	A	326	THR	0	-0.045	-0.009	82.097	0.000	0.000	0.000	0.000	0.000
271	A	327	LEU	0	0.008	0.022	81.259	0.000	0.000	0.000	0.000	0.000
272	A	328	ARG	1	0.942	0.959	84.507	0.009	0.009	0.000	0.000	0.000
273	A	329	TYR	0	-0.001	-0.020	85.870	0.000	0.000	0.000	0.000	0.000
274	A	330	LYS	1	0.963	0.991	87.814	0.008	0.008	0.000	0.000	0.000
275	A	331	GLY	0	-0.041	-0.010	91.172	0.000	0.000	0.000	0.000	0.000
276	A	332	GLU	-1	-0.834	-0.899	89.984	-0.009	-0.009	0.000	0.000	0.000
277	A	333	THR	0	-0.014	-0.039	88.948	0.000	0.000	0.000	0.000	0.000
278	A	334	LEU	0	-0.024	0.006	84.097	0.000	0.000	0.000	0.000	0.000
279	A	335	PRO	0	-0.004	0.004	86.193	0.000	0.000	0.000	0.000	0.000
280	A	336	PRO	0	-0.024	-0.003	83.095	0.000	0.000	0.000	0.000	0.000
281	A	337	VAL	0	-0.005	0.002	80.968	0.000	0.000	0.000	0.000	0.000
282	A	338	GLY	0	-0.008	-0.003	83.171	0.000	0.000	0.000	0.000	0.000
283	A	339	VAL	0	-0.024	-0.019	79.728	0.000	0.000	0.000	0.000	0.000
284	A	340	ASN	0	0.004	-0.017	81.341	0.000	0.000	0.000	0.000	0.000
285	A	341	ARG	1	0.988	0.979	77.511	0.013	0.013	0.000	0.000	0.000
286	A	342	ASN	0	0.039	0.027	79.322	0.000	0.000	0.000	0.000	0.000
287	A	343	ARG	1	0.824	0.924	79.193	0.013	0.013	0.000	0.000	0.000
288	A	344	ILE	0	-0.036	-0.003	73.994	0.000	0.000	0.000	0.000	0.000
289	A	345	LYS	1	0.945	0.985	72.922	0.016	0.016	0.000	0.000	0.000
290	A	346	VAL	0	0.021	0.008	70.481	0.000	0.000	0.000	0.000	0.000
291	A	347	THR	0	-0.012	0.000	68.343	0.000	0.000	0.000	0.000	0.000
292	A	348	LYS	1	0.916	0.965	65.018	0.020	0.020	0.000	0.000	0.000
293	A	349	ASP	-1	-0.813	-0.916	61.540	-0.024	-0.024	0.000	0.000	0.000
294	A	350	GLY	0	-0.054	-0.028	64.857	0.001	0.001	0.000	0.000	0.000
295	A	351	TYR	0	-0.046	-0.023	60.817	0.000	0.000	0.000	0.000	0.000
296	A	352	ALA	0	-0.004	-0.005	66.969	0.000	0.000	0.000	0.000	0.000
297	A	353	ASP	-1	-0.819	-0.915	68.703	-0.019	-0.019	0.000	0.000	0.000
298	A	354	ILE	0	0.002	-0.024	70.675	0.001	0.001	0.000	0.000	0.000
299	A	355	VAL	0	0.027	0.047	71.294	0.001	0.001	0.000	0.000	0.000
300	A	356	ASP	-1	-0.925	-0.984	73.233	-0.015	-0.015	0.000	0.000	0.000
301	A	357	VAL	0	-0.030	-0.011	75.876	0.001	0.001	0.000	0.000	0.000
302	A	358	LEU	0	-0.011	0.000	76.594	0.001	0.001	0.000	0.000	0.000
303	A	359	ASN	0	-0.042	-0.025	79.783	0.000	0.000	0.000	0.000	0.000
304	A	360	SER	0	0.053	0.024	82.382	0.000	0.000	0.000	0.000	0.000
305	A	361	PRO	0	0.010	0.007	82.009	0.000	0.000	0.000	0.000	0.000
306	A	362	LEU	0	-0.009	-0.017	83.506	0.000	0.000	0.000	0.000	0.000
307	A	363	GLU	-1	-0.934	-0.961	86.976	-0.011	-0.011	0.000	0.000	0.000
308	A	364	GLY	0	0.014	0.008	89.409	0.000	0.000	0.000	0.000	0.000
309	A	365	PRO	0	0.016	-0.013	91.245	0.000	0.000	0.000	0.000	0.000
310	A	366	ASP	-1	-0.756	-0.876	86.366	-0.011	-0.011	0.000	0.000	0.000
311	A	367	GLN	0	-0.045	-0.010	87.092	0.000	0.000	0.000	0.000	0.000
312	A	368	LYS	1	0.902	0.950	88.857	0.009	0.009	0.000	0.000	0.000
313	A	369	SER	0	-0.023	-0.003	84.660	0.000	0.000	0.000	0.000	0.000
314	A	370	PHE	0	-0.021	-0.005	83.328	0.000	0.000	0.000	0.000	0.000
315	A	371	ILE	0	0.002	0.004	79.957	0.000	0.000	0.000	0.000	0.000
316	A	372	PRO	0	-0.007	0.021	83.875	0.000	0.000	0.000	0.000	0.000
317	A	373	VAL	0	0.045	-0.008	80.382	0.000	0.000	0.000	0.000	0.000
318	A	374	GLU	-1	-0.849	-0.909	83.358	-0.010	-0.010	0.000	0.000	0.000
319	A	375	ARG	1	0.775	0.870	86.014	0.009	0.009	0.000	0.000	0.000
320	A	376	ALA	0	0.004	0.023	81.187	0.000	0.000	0.000	0.000	0.000
321	A	377	GLU	-1	-0.981	-0.989	82.728	-0.009	-0.009	0.000	0.000	0.000
322	A	378	SER	0	-0.005	-0.005	76.710	0.000	0.000	0.000	0.000	0.000
323	A	379	THR	0	-0.050	-0.008	74.388	0.000	0.000	0.000	0.000	0.000
324	A	380	PHE	0	0.017	0.009	74.206	0.000	0.000	0.000	0.000	0.000
325	A	381	LEU	0	-0.011	0.004	66.712	0.000	0.000	0.000	0.000	0.000
326	A	382	PHE	0	-0.005	-0.006	70.679	0.000	0.000	0.000	0.000	0.000
327	A	383	LEU	0	-0.005	0.002	64.200	0.000	0.000	0.000	0.000	0.000
328	A	384	VAL	0	0.025	-0.009	67.447	0.000	0.000	0.000	0.000	0.000
329	A	385	GLY	0	0.017	0.010	64.916	-0.001	-0.001	0.000	0.000	0.000
330	A	386	GLN	0	-0.072	-0.045	65.556	0.000	0.000	0.000	0.000	0.000
331	A	387	ASP	-1	-0.842	-0.926	63.418	-0.022	-0.022	0.000	0.000	0.000
332	A	388	ASP	-1	-0.760	-0.840	65.920	-0.018	-0.018	0.000	0.000	0.000
333	A	389	HIS	1	0.863	0.908	65.836	0.020	0.020	0.000	0.000	0.000
334	A	390	ASN	0	-0.023	0.002	68.410	0.000	0.000	0.000	0.000	0.000
335	A	391	TRP	0	-0.084	-0.042	69.939	0.001	0.001	0.000	0.000	0.000
336	A	392	LYS	1	0.954	0.991	71.693	0.014	0.014	0.000	0.000	0.000
337	A	393	SER	0	0.008	-0.027	69.813	0.001	0.001	0.000	0.000	0.000
338	A	394	GLU	-1	-0.841	-0.918	71.316	-0.017	-0.017	0.000	0.000	0.000
339	A	395	PHE	0	-0.035	-0.015	72.961	0.000	0.000	0.000	0.000	0.000
340	A	396	TYR	0	0.038	0.004	74.697	0.000	0.000	0.000	0.000	0.000
341	A	397	ALA	0	0.051	0.026	73.461	0.000	0.000	0.000	0.000	0.000
342	A	398	ASN	0	-0.002	-0.006	75.459	0.000	0.000	0.000	0.000	0.000
343	A	399	GLU	-1	-0.851	-0.945	77.782	-0.012	-0.012	0.000	0.000	0.000
344	A	400	ALA	0	0.012	0.015	78.213	0.000	0.000	0.000	0.000	0.000
345	A	401	CYS	0	-0.025	-0.009	77.845	0.000	0.000	0.000	0.000	0.000
346	A	402	LYS	1	0.859	0.933	79.879	0.013	0.013	0.000	0.000	0.000
347	A	403	ARG	1	0.866	0.943	83.151	0.011	0.011	0.000	0.000	0.000
348	A	404	LEU	0	0.020	-0.003	79.728	0.000	0.000	0.000	0.000	0.000
349	A	405	GLN	0	0.005	-0.012	81.912	0.000	0.000	0.000	0.000	0.000
350	A	406	ALA	0	-0.034	0.003	84.817	0.000	0.000	0.000	0.000	0.000
351	A	407	HIS	0	-0.043	-0.021	87.295	0.001	0.001	0.000	0.000	0.000
352	A	408	GLY	0	-0.011	0.002	87.404	0.000	0.000	0.000	0.000	0.000
353	A	409	ARG	1	0.842	0.924	83.183	0.010	0.010	0.000	0.000	0.000
354	A	410	ARG	1	0.893	0.920	78.391	0.011	0.011	0.000	0.000	0.000
355	A	411	LYS	1	0.968	0.986	76.677	0.014	0.014	0.000	0.000	0.000
356	A	412	PRO	0	-0.016	0.003	75.458	0.000	0.000	0.000	0.000	0.000
357	A	413	GLN	0	0.018	0.010	67.889	0.000	0.000	0.000	0.000	0.000
358	A	414	ILE	0	0.013	-0.007	70.959	0.000	0.000	0.000	0.000	0.000
359	A	415	ILE	0	-0.033	-0.006	64.540	0.000	0.000	0.000	0.000	0.000
360	A	416	CYS	0	-0.036	-0.014	67.369	0.000	0.000	0.000	0.000	0.000
361	A	417	TYR	0	-0.041	-0.049	61.269	0.000	0.000	0.000	0.000	0.000
362	A	418	PRO	0	0.066	0.022	61.720	0.000	0.000	0.000	0.000	0.000
363	A	419	GLU	-1	-0.911	-0.959	59.413	-0.027	-0.027	0.000	0.000	0.000
364	A	420	THR	0	-0.009	0.009	60.074	-0.001	-0.001	0.000	0.000	0.000
365	A	421	GLY	0	0.022	0.011	61.474	0.001	0.001	0.000	0.000	0.000
366	A	422	HIS	0	-0.082	-0.067	63.357	0.001	0.001	0.000	0.000	0.000
367	A	423	TYR	0	-0.014	-0.012	61.112	0.000	0.000	0.000	0.000	0.000
368	A	424	ILE	0	-0.002	0.006	60.410	-0.001	-0.001	0.000	0.000	0.000
369	A	425	GLU	-1	-0.838	-0.901	57.623	-0.019	-0.019	0.000	0.000	0.000
370	A	426	PRO	0	-0.011	-0.021	56.132	0.000	0.000	0.000	0.000	0.000
371	A	427	PRO	0	0.026	0.005	52.835	-0.001	-0.001	0.000	0.000	0.000
372	A	428	TYR	0	-0.009	-0.019	49.183	0.000	0.000	0.000	0.000	0.000
373	A	429	PHE	0	-0.021	0.018	50.814	-0.001	-0.001	0.000	0.000	0.000
374	A	430	PRO	0	0.038	0.037	50.987	0.000	0.000	0.000	0.000	0.000
375	A	431	LEU	0	-0.016	0.002	52.819	0.001	0.001	0.000	0.000	0.000
376	A	432	CYS	0	-0.046	-0.004	55.306	0.000	0.000	0.000	0.000	0.000
377	A	433	ARG	1	0.955	0.973	55.274	0.029	0.029	0.000	0.000	0.000
378	A	434	ALA	0	0.043	0.009	59.521	0.001	0.001	0.000	0.000	0.000
379	A	435	SER	0	0.022	0.008	60.454	-0.001	-0.001	0.000	0.000	0.000
380	A	436	NME	0	-0.008	0.015	62.686	0.001	0.001	0.000	0.000	0.000
381	A	442	ACE	0	0.009	-0.005	69.247	0.000	0.000	0.000	0.000	0.000
382	A	443	PRO	0	-0.032	-0.011	64.519	0.000	0.000	0.000	0.000	0.000
383	A	444	ILE	0	0.021	0.009	66.424	0.000	0.000	0.000	0.000	0.000
384	A	445	ILE	0	0.008	0.009	63.614	-0.001	-0.001	0.000	0.000	0.000
385	A	446	TRP	0	-0.020	-0.028	62.313	0.001	0.001	0.000	0.000	0.000
386	A	447	GLY	0	0.004	0.014	63.386	0.000	0.000	0.000	0.000	0.000
387	A	448	GLY	0	-0.036	-0.022	60.213	0.000	0.000	0.000	0.000	0.000
388	A	449	GLU	-1	-0.844	-0.923	56.723	-0.028	-0.028	0.000	0.000	0.000
389	A	450	PRO	0	-0.009	-0.016	52.356	0.000	0.000	0.000	0.000	0.000
390	A	451	ARG	1	0.879	0.927	49.856	0.035	0.035	0.000	0.000	0.000
391	A	452	ALA	0	0.015	0.016	53.084	0.000	0.000	0.000	0.000	0.000
392	A	453	HIS	0	0.065	0.026	56.589	0.001	0.001	0.000	0.000	0.000
393	A	454	ALA	0	-0.006	0.005	52.210	0.001	0.001	0.000	0.000	0.000
394	A	455	MET	0	-0.032	-0.022	50.534	0.000	0.000	0.000	0.000	0.000
395	A	456	ALA	0	0.039	0.028	54.995	0.001	0.001	0.000	0.000	0.000
396	A	457	GLN	0	-0.022	-0.008	55.144	0.002	0.002	0.000	0.000	0.000
397	A	458	VAL	0	-0.020	-0.008	52.159	0.001	0.001	0.000	0.000	0.000
398	A	459	ASP	-1	-0.845	-0.915	55.388	-0.022	-0.022	0.000	0.000	0.000
399	A	460	ALA	0	0.065	0.033	58.257	0.001	0.001	0.000	0.000	0.000
400	A	461	TRP	0	-0.067	-0.042	55.556	0.001	0.001	0.000	0.000	0.000
401	A	462	LYS	1	0.948	0.966	53.249	0.026	0.026	0.000	0.000	0.000
402	A	463	GLN	0	-0.030	-0.010	59.237	0.002	0.002	0.000	0.000	0.000
403	A	464	LEU	0	-0.006	-0.005	62.052	0.001	0.001	0.000	0.000	0.000
404	A	465	GLN	0	-0.023	-0.002	57.076	0.001	0.001	0.000	0.000	0.000
405	A	466	THR	0	0.006	0.011	61.783	0.001	0.001	0.000	0.000	0.000
406	A	467	PHE	0	-0.008	-0.007	63.957	0.001	0.001	0.000	0.000	0.000
407	A	468	PHE	0	0.003	-0.021	65.422	0.001	0.001	0.000	0.000	0.000
408	A	469	HIS	0	0.045	0.022	61.257	0.001	0.001	0.000	0.000	0.000
409	A	470	LYS	1	0.902	0.965	66.516	0.014	0.014	0.000	0.000	0.000
410	A	471	HIS	0	-0.082	-0.053	69.173	0.001	0.001	0.000	0.000	0.000
411	A	472	LEU	0	-0.027	0.006	68.885	0.000	0.000	0.000	0.000	0.000
412	A	473	NME	0	-0.034	-0.004	68.863	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:ACE )