FMO DATABASE

FMODB ID: R1RR8

Calculation Name: 2A8I-A-Xray307

Preferred Name: Threonine aspartase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2A8I

Chain ID: A

ChEMBL ID: CHEMBL6153

UniProt ID: Q9H6P5

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	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5031184.403867
FMO2-HF: Nuclear repulsion	4902501.700893
FMO2-HF: Total energy	-128682.702974
FMO2-MP2: Total energy	-129048.358782

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:40:ACE )

Summations of interaction energy for fragment #1(A:40: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.
-1.318	0.352	0.061	-0.58	-1.151	0

Interaction energy analysis for fragmet #1(A:40:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.005

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	42	GLY	0	0.004	0.001	3.840	1.251	1.954	-0.005	-0.326	-0.373
4	A	43	PHE	0	-0.024	-0.008	6.931	0.062	0.062	0.000	0.000	0.000
5	A	44	VAL	0	0.003	0.010	9.902	0.065	0.065	0.000	0.000	0.000
6	A	45	LEU	0	0.013	0.003	12.894	0.007	0.007	0.000	0.000	0.000
7	A	46	VAL	0	-0.008	-0.022	16.377	0.008	0.008	0.000	0.000	0.000
8	A	47	HIS	0	-0.001	0.000	19.079	0.002	0.002	0.000	0.000	0.000
9	A	48	ALA	0	0.017	-0.007	22.720	0.007	0.007	0.000	0.000	0.000
10	A	49	GLY	0	0.056	0.035	25.419	0.005	0.005	0.000	0.000	0.000
11	A	50	ALA	0	0.002	-0.004	28.243	-0.002	-0.002	0.000	0.000	0.000
12	A	51	GLY	0	0.045	-0.017	30.414	0.002	0.002	0.000	0.000	0.000
13	A	52	TYR	0	0.002	0.013	33.781	0.000	0.000	0.000	0.000	0.000
14	A	53	HIS	0	0.028	0.045	28.964	0.002	0.002	0.000	0.000	0.000
15	A	54	SER	0	0.009	0.004	32.517	0.000	0.000	0.000	0.000	0.000
16	A	55	GLU	-1	-0.788	-0.927	32.845	-0.010	-0.010	0.000	0.000	0.000
17	A	56	SER	0	-0.072	-0.036	32.911	0.003	0.003	0.000	0.000	0.000
18	A	57	LYS	1	0.960	0.975	32.552	-0.002	-0.002	0.000	0.000	0.000
19	A	58	ALA	0	0.027	0.032	28.914	0.001	0.001	0.000	0.000	0.000
20	A	59	LYS	1	0.945	0.957	25.858	-0.027	-0.027	0.000	0.000	0.000
21	A	60	GLU	-1	-0.888	-0.945	26.155	0.035	0.035	0.000	0.000	0.000
22	A	61	TYR	0	-0.034	-0.041	26.096	0.003	0.003	0.000	0.000	0.000
23	A	62	LYS	1	0.981	0.972	22.892	0.007	0.007	0.000	0.000	0.000
24	A	63	HIS	0	-0.013	0.004	21.544	0.003	0.003	0.000	0.000	0.000
25	A	64	VAL	0	0.059	0.028	21.188	0.010	0.010	0.000	0.000	0.000
26	A	65	CYS	0	0.027	0.035	20.008	0.000	0.000	0.000	0.000	0.000
27	A	66	LYS	1	0.930	0.968	16.896	-0.088	-0.088	0.000	0.000	0.000
28	A	67	ARG	1	0.852	0.920	16.198	-0.095	-0.095	0.000	0.000	0.000
29	A	68	ALA	0	0.035	0.023	16.625	0.020	0.020	0.000	0.000	0.000
30	A	69	CYS	0	-0.041	-0.007	13.319	-0.010	-0.010	0.000	0.000	0.000
31	A	70	GLN	0	0.014	-0.008	11.939	-0.003	-0.003	0.000	0.000	0.000
32	A	71	LYS	1	0.945	0.989	11.904	-0.103	-0.103	0.000	0.000	0.000
33	A	72	ALA	0	0.015	0.014	12.572	0.023	0.023	0.000	0.000	0.000
34	A	73	ILE	0	-0.005	-0.013	6.535	-0.013	-0.013	0.000	0.000	0.000
35	A	74	GLU	-1	-0.933	-0.964	7.977	0.440	0.440	0.000	0.000	0.000
36	A	75	LYS	1	0.916	0.962	9.721	-0.071	-0.071	0.000	0.000	0.000
37	A	76	LEU	0	0.006	0.007	7.221	-0.003	-0.003	0.000	0.000	0.000
38	A	77	GLN	0	-0.012	-0.009	3.719	-0.448	-0.351	0.002	-0.031	-0.067
39	A	78	ALA	0	-0.062	-0.019	5.965	0.094	0.094	0.000	0.000	0.000
40	A	79	GLY	0	-0.008	-0.004	7.931	-0.079	-0.079	0.000	0.000	0.000
41	A	80	ALA	0	-0.080	-0.032	9.254	-0.076	-0.076	0.000	0.000	0.000
42	A	81	LEU	0	0.041	0.022	11.360	-0.057	-0.057	0.000	0.000	0.000
43	A	82	ALA	0	0.074	0.026	13.064	0.018	0.018	0.000	0.000	0.000
44	A	83	THR	0	0.044	0.010	13.951	0.013	0.013	0.000	0.000	0.000
45	A	84	ASP	-1	-0.866	-0.933	15.443	0.032	0.032	0.000	0.000	0.000
46	A	85	ALA	0	-0.025	-0.008	12.468	0.029	0.029	0.000	0.000	0.000
47	A	86	VAL	0	-0.004	-0.006	14.333	0.013	0.013	0.000	0.000	0.000
48	A	87	THR	0	0.006	-0.012	17.037	0.009	0.009	0.000	0.000	0.000
49	A	88	ALA	0	-0.045	-0.014	15.659	0.010	0.010	0.000	0.000	0.000
50	A	89	ALA	0	-0.013	-0.004	16.154	0.008	0.008	0.000	0.000	0.000
51	A	90	LEU	0	-0.013	-0.024	17.775	0.003	0.003	0.000	0.000	0.000
52	A	91	VAL	0	0.006	0.020	20.986	0.002	0.002	0.000	0.000	0.000
53	A	92	GLU	-1	-0.875	-0.925	19.314	0.085	0.085	0.000	0.000	0.000
54	A	93	LEU	0	-0.030	-0.037	20.517	-0.002	-0.002	0.000	0.000	0.000
55	A	94	GLU	-1	-0.790	-0.883	23.356	0.006	0.006	0.000	0.000	0.000
56	A	95	ASP	-1	-0.842	-0.919	24.840	0.047	0.047	0.000	0.000	0.000
57	A	96	SER	0	-0.064	-0.011	25.861	0.003	0.003	0.000	0.000	0.000
58	A	97	PRO	0	0.002	0.000	27.497	-0.004	-0.004	0.000	0.000	0.000
59	A	98	PHE	0	-0.109	-0.068	28.631	-0.003	-0.003	0.000	0.000	0.000
60	A	99	THR	0	-0.003	-0.011	26.474	-0.004	-0.004	0.000	0.000	0.000
61	A	100	ASN	0	-0.031	-0.003	29.904	0.005	0.005	0.000	0.000	0.000
62	A	101	ALA	0	0.028	-0.024	28.490	-0.005	-0.005	0.000	0.000	0.000
63	A	102	GLY	0	0.064	0.057	29.617	0.004	0.004	0.000	0.000	0.000
64	A	103	MET	0	0.000	-0.005	30.250	0.000	0.000	0.000	0.000	0.000
65	A	104	GLY	0	0.035	0.025	31.507	0.001	0.001	0.000	0.000	0.000
66	A	105	SER	0	-0.070	-0.028	33.169	-0.004	-0.004	0.000	0.000	0.000
67	A	106	ASN	0	-0.059	-0.026	34.896	-0.001	-0.001	0.000	0.000	0.000
68	A	107	LEU	0	-0.039	-0.005	38.109	0.000	0.000	0.000	0.000	0.000
69	A	108	ASN	0	0.080	0.045	41.105	0.000	0.000	0.000	0.000	0.000
70	A	109	LEU	0	-0.008	-0.021	43.069	0.001	0.001	0.000	0.000	0.000
71	A	110	LEU	0	-0.004	-0.028	46.168	0.000	0.000	0.000	0.000	0.000
72	A	111	GLY	0	-0.057	-0.020	44.815	0.001	0.001	0.000	0.000	0.000
73	A	112	GLU	-1	-0.935	-0.973	42.672	0.005	0.005	0.000	0.000	0.000
74	A	113	ILE	0	-0.033	-0.018	35.977	-0.002	-0.002	0.000	0.000	0.000
75	A	114	GLU	-1	-0.869	-0.927	37.836	-0.003	-0.003	0.000	0.000	0.000
76	A	115	CYS	0	-0.050	-0.026	32.380	-0.001	-0.001	0.000	0.000	0.000
77	A	116	ASP	-1	-0.807	-0.896	32.934	-0.016	-0.016	0.000	0.000	0.000
78	A	117	ALA	0	-0.029	-0.018	27.673	0.000	0.000	0.000	0.000	0.000
79	A	118	SER	0	-0.029	-0.020	27.399	-0.002	-0.002	0.000	0.000	0.000
80	A	119	ILE	0	-0.009	-0.008	20.267	-0.001	-0.001	0.000	0.000	0.000
81	A	120	MET	0	-0.037	0.011	22.761	0.005	0.005	0.000	0.000	0.000
82	A	121	ASP	-1	-0.786	-0.882	18.743	-0.127	-0.127	0.000	0.000	0.000
83	A	122	GLY	0	0.034	0.031	19.404	0.006	0.006	0.000	0.000	0.000
84	A	123	LYS	1	0.937	0.972	17.095	0.156	0.156	0.000	0.000	0.000
85	A	124	SER	0	-0.126	-0.091	20.023	0.014	0.014	0.000	0.000	0.000
86	A	125	LEU	0	0.015	0.000	22.855	0.011	0.011	0.000	0.000	0.000
87	A	126	ASN	0	-0.056	-0.030	24.305	0.010	0.010	0.000	0.000	0.000
88	A	127	PHE	0	0.022	-0.016	24.893	-0.005	-0.005	0.000	0.000	0.000
89	A	128	GLY	0	0.013	0.021	27.028	0.006	0.006	0.000	0.000	0.000
90	A	129	ALA	0	-0.011	-0.017	27.877	-0.002	-0.002	0.000	0.000	0.000
91	A	130	VAL	0	-0.001	0.001	30.355	0.003	0.003	0.000	0.000	0.000
92	A	131	GLY	0	0.052	0.013	32.960	-0.002	-0.002	0.000	0.000	0.000
93	A	132	ALA	0	0.006	0.000	35.816	0.002	0.002	0.000	0.000	0.000
94	A	133	LEU	0	0.011	0.013	32.584	0.002	0.002	0.000	0.000	0.000
95	A	134	SER	0	0.038	0.024	35.928	0.001	0.001	0.000	0.000	0.000
96	A	135	GLY	0	0.025	0.007	37.445	0.000	0.000	0.000	0.000	0.000
97	A	136	ILE	0	0.000	0.000	31.074	0.003	0.003	0.000	0.000	0.000
98	A	137	LYS	1	0.922	0.946	27.855	-0.049	-0.049	0.000	0.000	0.000
99	A	138	ASN	0	-0.060	-0.034	25.881	0.003	0.003	0.000	0.000	0.000
100	A	139	PRO	0	0.017	0.008	28.096	-0.001	-0.001	0.000	0.000	0.000
101	A	140	VAL	0	0.048	0.023	22.954	-0.003	-0.003	0.000	0.000	0.000
102	A	141	SER	0	-0.003	0.001	24.518	0.000	0.000	0.000	0.000	0.000
103	A	142	VAL	0	-0.011	-0.005	25.555	0.000	0.000	0.000	0.000	0.000
104	A	143	ALA	0	-0.018	0.006	26.553	-0.002	-0.002	0.000	0.000	0.000
105	A	144	ASN	0	0.037	0.008	20.929	-0.015	-0.015	0.000	0.000	0.000
106	A	145	ARG	1	0.829	0.921	24.360	-0.017	-0.017	0.000	0.000	0.000
107	A	146	LEU	0	-0.008	-0.009	26.392	-0.001	-0.001	0.000	0.000	0.000
108	A	147	LEU	0	0.018	0.029	22.689	-0.002	-0.002	0.000	0.000	0.000
109	A	148	CYS	0	-0.046	-0.035	22.831	-0.001	-0.001	0.000	0.000	0.000
110	A	149	GLU	-1	-0.830	-0.922	24.844	0.004	0.004	0.000	0.000	0.000
111	A	150	GLY	0	0.051	0.025	28.344	-0.001	-0.001	0.000	0.000	0.000
112	A	151	GLN	0	0.022	0.004	22.794	-0.003	-0.003	0.000	0.000	0.000
113	A	152	LYS	1	0.873	0.937	26.422	-0.008	-0.008	0.000	0.000	0.000
114	A	153	GLY	0	0.008	-0.010	28.316	0.001	0.001	0.000	0.000	0.000
115	A	154	LYS	1	0.895	0.961	26.156	0.060	0.060	0.000	0.000	0.000
116	A	155	LEU	0	-0.054	0.002	26.274	-0.002	-0.002	0.000	0.000	0.000
117	A	156	SER	0	-0.046	-0.038	30.455	0.004	0.004	0.000	0.000	0.000
118	A	157	ALA	0	0.041	0.029	33.009	0.003	0.003	0.000	0.000	0.000
119	A	158	GLY	0	-0.030	0.001	35.128	0.000	0.000	0.000	0.000	0.000
120	A	159	ARG	1	0.928	0.972	37.008	0.011	0.011	0.000	0.000	0.000
121	A	160	ILE	0	0.036	0.008	32.971	0.001	0.001	0.000	0.000	0.000
122	A	161	PRO	0	-0.002	0.007	32.010	0.002	0.002	0.000	0.000	0.000
123	A	162	PRO	0	0.002	-0.004	34.056	-0.003	-0.003	0.000	0.000	0.000
124	A	163	CYS	0	0.041	0.030	30.926	0.001	0.001	0.000	0.000	0.000
125	A	164	PHE	0	-0.027	-0.022	31.588	-0.001	-0.001	0.000	0.000	0.000
126	A	165	LEU	0	-0.009	0.007	34.250	0.002	0.002	0.000	0.000	0.000
127	A	166	VAL	0	0.030	0.004	35.594	0.000	0.000	0.000	0.000	0.000
128	A	167	GLY	0	0.022	0.016	38.184	0.001	0.001	0.000	0.000	0.000
129	A	168	GLU	-1	-0.868	-0.948	39.154	0.006	0.006	0.000	0.000	0.000
130	A	169	GLY	0	0.031	0.018	40.353	0.001	0.001	0.000	0.000	0.000
131	A	170	ALA	0	-0.014	-0.004	35.199	0.001	0.001	0.000	0.000	0.000
132	A	171	TYR	0	-0.003	-0.003	35.527	0.003	0.003	0.000	0.000	0.000
133	A	172	ARG	1	0.937	0.965	36.729	-0.008	-0.008	0.000	0.000	0.000
134	A	173	TRP	0	0.034	0.032	29.871	0.002	0.002	0.000	0.000	0.000
135	A	174	ALA	0	0.012	0.003	32.555	0.002	0.002	0.000	0.000	0.000
136	A	175	VAL	0	0.010	0.009	33.041	0.003	0.003	0.000	0.000	0.000
137	A	176	ASP	-1	-0.928	-0.953	35.034	0.014	0.014	0.000	0.000	0.000
138	A	177	HIS	1	0.741	0.859	30.752	-0.008	-0.008	0.000	0.000	0.000
139	A	178	GLY	0	0.003	0.001	30.536	0.003	0.003	0.000	0.000	0.000
140	A	179	ILE	0	-0.052	-0.013	28.596	0.005	0.005	0.000	0.000	0.000
141	A	180	PRO	0	-0.006	-0.014	29.098	-0.002	-0.002	0.000	0.000	0.000
142	A	181	SER	0	0.027	0.029	32.048	-0.001	-0.001	0.000	0.000	0.000
143	A	182	CYS	0	-0.078	-0.050	33.587	0.004	0.004	0.000	0.000	0.000
144	A	183	PRO	0	0.038	0.019	35.629	-0.003	-0.003	0.000	0.000	0.000
145	A	184	PRO	0	0.114	0.042	38.153	0.001	0.001	0.000	0.000	0.000
146	A	185	ASN	0	-0.032	-0.018	39.983	-0.001	-0.001	0.000	0.000	0.000
147	A	186	ILE	0	-0.023	-0.019	34.300	0.001	0.001	0.000	0.000	0.000
148	A	187	MET	0	0.012	0.029	32.660	0.002	0.002	0.000	0.000	0.000
149	A	188	THR	0	-0.024	0.004	35.985	-0.003	-0.003	0.000	0.000	0.000
150	A	189	THR	0	0.076	0.041	34.972	0.002	0.002	0.000	0.000	0.000
151	A	190	ARG	1	0.985	0.979	38.250	-0.021	-0.021	0.000	0.000	0.000
152	A	191	PHE	0	-0.003	-0.021	37.161	-0.002	-0.002	0.000	0.000	0.000
153	A	192	SER	0	0.089	0.060	37.729	-0.001	-0.001	0.000	0.000	0.000
154	A	193	LEU	0	0.090	0.048	39.772	-0.002	-0.002	0.000	0.000	0.000
155	A	194	ALA	0	-0.075	-0.080	43.012	-0.001	-0.001	0.000	0.000	0.000
156	A	195	ALA	0	-0.037	-0.021	41.596	-0.001	-0.001	0.000	0.000	0.000
157	A	196	PHE	0	0.045	0.061	43.562	-0.001	-0.001	0.000	0.000	0.000
158	A	197	LYS	1	0.960	0.989	44.982	-0.009	-0.009	0.000	0.000	0.000
159	A	198	ARG	1	0.920	0.961	42.407	-0.004	-0.004	0.000	0.000	0.000
160	A	199	ASN	0	0.017	0.002	43.011	-0.001	-0.001	0.000	0.000	0.000
161	A	200	LYS	1	0.951	0.989	47.442	0.000	0.000	0.000	0.000	0.000
162	A	201	ARG	1	0.964	0.995	50.159	-0.001	-0.001	0.000	0.000	0.000
163	A	202	LYS	1	0.913	0.925	46.944	0.003	0.003	0.000	0.000	0.000
164	A	203	LEU	0	-0.030	0.004	48.964	-0.001	-0.001	0.000	0.000	0.000
165	A	204	GLU	-1	-0.925	-0.957	52.537	-0.003	-0.003	0.000	0.000	0.000
166	A	205	LEU	0	-0.135	-0.052	54.964	0.000	0.000	0.000	0.000	0.000
167	A	206	NME	0	0.047	0.030	55.645	0.000	0.000	0.000	0.000	0.000
168	A	229	ACE	0	0.017	-0.005	36.317	-0.001	-0.001	0.000	0.000	0.000
169	A	230	GLY	0	0.014	-0.001	35.242	0.003	0.003	0.000	0.000	0.000
170	A	231	THR	0	-0.030	-0.003	34.508	-0.001	-0.001	0.000	0.000	0.000
171	A	232	LEU	0	0.007	-0.002	33.662	-0.001	-0.001	0.000	0.000	0.000
172	A	233	ASP	-1	-0.871	-0.883	30.650	-0.012	-0.012	0.000	0.000	0.000
173	A	234	THR	0	-0.017	-0.005	29.064	0.003	0.003	0.000	0.000	0.000
174	A	235	VAL	0	-0.018	-0.018	24.210	-0.002	-0.002	0.000	0.000	0.000
175	A	236	GLY	0	0.025	0.004	23.199	-0.001	-0.001	0.000	0.000	0.000
176	A	237	ALA	0	-0.054	-0.027	17.791	0.002	0.002	0.000	0.000	0.000
177	A	238	VAL	0	0.002	0.015	17.103	0.003	0.003	0.000	0.000	0.000
178	A	239	VAL	0	-0.002	-0.014	11.793	-0.002	-0.002	0.000	0.000	0.000
179	A	240	VAL	0	0.004	0.005	11.101	0.030	0.030	0.000	0.000	0.000
180	A	241	ASP	-1	-0.768	-0.887	9.116	-0.505	-0.505	0.000	0.000	0.000
181	A	242	HIS	0	0.035	0.001	5.652	-0.148	-0.148	0.000	0.000	0.000
182	A	243	GLU	-1	-0.940	-0.963	7.789	-0.266	-0.266	0.000	0.000	0.000
183	A	244	GLY	0	-0.053	-0.034	11.153	0.073	0.073	0.000	0.000	0.000
184	A	245	ASN	0	-0.118	-0.056	12.897	0.098	0.098	0.000	0.000	0.000
185	A	246	VAL	0	-0.004	0.005	13.748	-0.035	-0.035	0.000	0.000	0.000
186	A	247	ALA	0	-0.003	-0.008	16.248	0.032	0.032	0.000	0.000	0.000
187	A	248	ALA	0	-0.009	0.005	18.084	-0.011	-0.011	0.000	0.000	0.000
188	A	249	ALA	0	0.035	0.013	20.600	0.011	0.011	0.000	0.000	0.000
189	A	250	VAL	0	-0.036	0.002	22.761	-0.004	-0.004	0.000	0.000	0.000
190	A	251	SER	0	-0.017	-0.030	25.550	0.004	0.004	0.000	0.000	0.000
191	A	252	SER	0	0.017	-0.005	27.881	0.000	0.000	0.000	0.000	0.000
192	A	253	GLY	0	0.100	0.056	31.221	0.002	0.002	0.000	0.000	0.000
193	A	254	GLY	0	-0.049	-0.010	34.387	0.001	0.001	0.000	0.000	0.000
194	A	255	LEU	0	0.022	-0.003	36.480	0.001	0.001	0.000	0.000	0.000
195	A	256	ALA	0	-0.005	-0.025	39.451	0.002	0.002	0.000	0.000	0.000
196	A	257	LEU	0	-0.005	0.000	40.877	0.001	0.001	0.000	0.000	0.000
197	A	258	LYS	1	0.824	0.918	37.594	0.008	0.008	0.000	0.000	0.000
198	A	259	HIS	0	0.008	-0.018	43.736	0.002	0.002	0.000	0.000	0.000
199	A	260	PRO	0	0.017	0.005	44.188	-0.001	-0.001	0.000	0.000	0.000
200	A	261	GLY	0	0.055	0.034	42.696	-0.001	-0.001	0.000	0.000	0.000
201	A	262	ARG	1	0.811	0.911	40.796	0.015	0.015	0.000	0.000	0.000
202	A	263	VAL	0	-0.011	-0.004	36.579	0.001	0.001	0.000	0.000	0.000
203	A	264	GLY	0	-0.016	-0.010	36.266	-0.001	-0.001	0.000	0.000	0.000
204	A	265	GLN	0	0.052	-0.003	30.343	0.004	0.004	0.000	0.000	0.000
205	A	266	ALA	0	-0.045	-0.008	30.016	-0.003	-0.003	0.000	0.000	0.000
206	A	267	ALA	0	0.029	0.021	30.175	-0.001	-0.001	0.000	0.000	0.000
207	A	268	LEU	0	-0.015	-0.002	32.629	-0.001	-0.001	0.000	0.000	0.000
208	A	269	TYR	0	0.042	0.017	29.086	-0.004	-0.004	0.000	0.000	0.000
209	A	270	GLY	0	0.020	0.006	30.136	0.001	0.001	0.000	0.000	0.000
210	A	271	CYS	0	-0.052	-0.008	31.163	-0.002	-0.002	0.000	0.000	0.000
211	A	272	GLY	0	0.020	0.016	29.503	-0.002	-0.002	0.000	0.000	0.000
212	A	273	CYS	0	-0.074	-0.021	24.262	-0.004	-0.004	0.000	0.000	0.000
213	A	274	TRP	0	0.028	-0.008	24.466	0.012	0.012	0.000	0.000	0.000
214	A	275	ALA	0	-0.011	-0.011	20.448	-0.013	-0.013	0.000	0.000	0.000
215	A	276	GLU	-1	-0.894	-0.943	21.867	-0.103	-0.103	0.000	0.000	0.000
216	A	277	ASN	0	0.044	-0.003	17.326	-0.023	-0.023	0.000	0.000	0.000
217	A	278	THR	0	-0.054	-0.028	19.647	0.008	0.008	0.000	0.000	0.000
218	A	279	GLY	0	-0.017	-0.022	21.842	0.005	0.005	0.000	0.000	0.000
219	A	280	ALA	0	-0.042	-0.013	25.173	-0.001	-0.001	0.000	0.000	0.000
220	A	281	HIS	0	-0.016	-0.004	28.522	-0.003	-0.003	0.000	0.000	0.000
221	A	282	ASN	0	-0.008	-0.006	23.436	0.016	0.016	0.000	0.000	0.000
222	A	283	PRO	0	0.042	0.036	24.068	-0.014	-0.014	0.000	0.000	0.000
223	A	284	TYR	0	0.028	0.022	20.305	-0.021	-0.021	0.000	0.000	0.000
224	A	285	SER	0	0.009	0.013	17.408	0.031	0.031	0.000	0.000	0.000
225	A	286	THR	0	-0.032	0.001	19.065	-0.013	-0.013	0.000	0.000	0.000
226	A	287	ALA	0	0.034	0.011	18.623	0.012	0.012	0.000	0.000	0.000
227	A	288	VAL	0	-0.007	-0.005	20.732	-0.004	-0.004	0.000	0.000	0.000
228	A	289	SER	0	-0.015	-0.019	22.434	0.012	0.012	0.000	0.000	0.000
229	A	290	THR	0	0.019	-0.006	24.278	0.000	0.000	0.000	0.000	0.000
230	A	291	SER	0	-0.043	-0.021	27.571	0.006	0.006	0.000	0.000	0.000
231	A	292	GLY	0	0.060	0.027	29.645	-0.003	-0.003	0.000	0.000	0.000
232	A	293	CYS	0	-0.040	-0.012	33.141	0.004	0.004	0.000	0.000	0.000
233	A	294	GLY	0	0.038	0.011	35.007	-0.002	-0.002	0.000	0.000	0.000
234	A	295	GLU	-1	-0.786	-0.912	36.044	-0.026	-0.026	0.000	0.000	0.000
235	A	296	HIS	0	0.023	0.019	37.067	-0.003	-0.003	0.000	0.000	0.000
236	A	297	LEU	0	-0.011	0.011	31.550	-0.003	-0.003	0.000	0.000	0.000
237	A	298	VAL	0	-0.012	-0.011	34.871	-0.003	-0.003	0.000	0.000	0.000
238	A	299	ARG	1	0.865	0.942	36.770	0.026	0.026	0.000	0.000	0.000
239	A	300	THR	0	0.013	-0.002	35.986	-0.001	-0.001	0.000	0.000	0.000
240	A	301	ILE	0	-0.019	-0.008	33.224	-0.004	-0.004	0.000	0.000	0.000
241	A	302	LEU	0	0.021	0.007	30.826	-0.006	-0.006	0.000	0.000	0.000
242	A	303	ALA	0	-0.005	0.008	27.230	-0.006	-0.006	0.000	0.000	0.000
243	A	304	ARG	1	0.968	0.983	27.903	0.062	0.062	0.000	0.000	0.000
244	A	305	GLU	-1	-0.925	-0.952	29.678	-0.073	-0.073	0.000	0.000	0.000
245	A	306	CYS	0	-0.031	-0.026	27.212	-0.003	-0.003	0.000	0.000	0.000
246	A	307	SER	0	-0.055	-0.036	24.739	-0.006	-0.006	0.000	0.000	0.000
247	A	308	HIS	0	0.016	-0.011	26.573	-0.001	-0.001	0.000	0.000	0.000
248	A	309	ALA	0	0.030	0.029	29.323	-0.002	-0.002	0.000	0.000	0.000
249	A	310	LEU	0	-0.050	-0.025	23.296	-0.005	-0.005	0.000	0.000	0.000
250	A	311	GLN	0	0.009	0.004	24.243	-0.022	-0.022	0.000	0.000	0.000
251	A	312	ALA	0	-0.016	0.005	27.040	-0.001	-0.001	0.000	0.000	0.000
252	A	313	GLU	-1	-0.912	-0.966	26.573	-0.136	-0.136	0.000	0.000	0.000
253	A	314	ASP	-1	-0.844	-0.907	25.768	-0.132	-0.132	0.000	0.000	0.000
254	A	315	ALA	0	0.029	0.008	23.636	0.008	0.008	0.000	0.000	0.000
255	A	316	HIS	0	-0.001	-0.008	25.619	0.008	0.008	0.000	0.000	0.000
256	A	317	GLN	0	0.036	0.009	26.973	0.008	0.008	0.000	0.000	0.000
257	A	318	ALA	0	0.032	0.021	28.295	0.008	0.008	0.000	0.000	0.000
258	A	319	LEU	0	-0.033	-0.005	25.444	0.007	0.007	0.000	0.000	0.000
259	A	320	LEU	0	0.001	-0.002	29.022	0.008	0.008	0.000	0.000	0.000
260	A	321	GLU	-1	-0.887	-0.951	31.699	-0.070	-0.070	0.000	0.000	0.000
261	A	322	THR	0	-0.075	-0.052	31.385	0.006	0.006	0.000	0.000	0.000
262	A	323	MET	0	-0.015	-0.022	30.445	0.006	0.006	0.000	0.000	0.000
263	A	324	GLN	0	0.005	0.006	33.573	0.003	0.003	0.000	0.000	0.000
264	A	325	ASN	0	0.017	-0.008	36.945	0.007	0.007	0.000	0.000	0.000
265	A	326	LYS	1	0.911	0.957	35.202	0.069	0.069	0.000	0.000	0.000
266	A	327	PHE	0	-0.041	-0.011	34.854	0.002	0.002	0.000	0.000	0.000
267	A	328	ILE	0	-0.002	-0.006	36.718	0.003	0.003	0.000	0.000	0.000
268	A	329	SER	0	-0.011	0.002	39.232	0.004	0.004	0.000	0.000	0.000
269	A	330	SER	0	-0.023	0.005	39.558	0.001	0.001	0.000	0.000	0.000
270	A	331	PRO	0	0.049	0.002	41.561	0.002	0.002	0.000	0.000	0.000
271	A	332	PHE	0	-0.048	-0.025	41.593	0.002	0.002	0.000	0.000	0.000
272	A	333	LEU	0	-0.052	-0.023	38.856	0.002	0.002	0.000	0.000	0.000
273	A	334	ALA	0	0.014	0.021	43.503	0.001	0.001	0.000	0.000	0.000
274	A	335	SER	0	-0.067	-0.036	46.509	0.001	0.001	0.000	0.000	0.000
275	A	336	GLU	-1	-0.925	-0.957	43.075	-0.023	-0.023	0.000	0.000	0.000
276	A	337	ASP	-1	-0.939	-0.952	45.843	-0.023	-0.023	0.000	0.000	0.000
277	A	338	GLY	0	-0.010	-0.001	42.533	0.001	0.001	0.000	0.000	0.000
278	A	339	VAL	0	-0.018	-0.002	37.432	0.001	0.001	0.000	0.000	0.000
279	A	340	LEU	0	-0.013	-0.006	36.503	-0.002	-0.002	0.000	0.000	0.000
280	A	341	GLY	0	0.028	-0.004	33.001	0.001	0.001	0.000	0.000	0.000
281	A	342	GLY	0	0.001	-0.006	29.326	-0.001	-0.001	0.000	0.000	0.000
282	A	343	VAL	0	-0.026	-0.011	25.963	0.002	0.002	0.000	0.000	0.000
283	A	344	ILE	0	-0.052	-0.012	20.011	0.000	0.000	0.000	0.000	0.000
284	A	345	VAL	0	0.036	-0.003	21.392	0.003	0.003	0.000	0.000	0.000
285	A	346	LEU	0	-0.018	-0.008	14.396	-0.011	-0.011	0.000	0.000	0.000
286	A	347	ARG	1	0.798	0.895	18.097	0.207	0.207	0.000	0.000	0.000
287	A	348	SER	0	-0.016	-0.005	13.693	-0.038	-0.038	0.000	0.000	0.000
288	A	349	CYS	0	0.080	0.041	16.167	0.049	0.049	0.000	0.000	0.000
289	A	350	ARG	1	0.940	0.981	13.926	0.334	0.334	0.000	0.000	0.000
290	A	351	CYS	0	-0.061	-0.012	15.291	0.058	0.058	0.000	0.000	0.000
291	A	352	NME	0	0.036	0.022	16.072	-0.033	-0.033	0.000	0.000	0.000
292	A	362	ACE	0	0.031	0.005	13.451	0.024	0.024	0.000	0.000	0.000
293	A	363	THR	0	-0.049	-0.018	9.968	-0.062	-0.062	0.000	0.000	0.000
294	A	364	LEU	0	-0.008	0.007	9.622	0.168	0.168	0.000	0.000	0.000
295	A	365	LEU	0	-0.015	-0.005	11.846	-0.087	-0.087	0.000	0.000	0.000
296	A	366	VAL	0	-0.009	-0.017	11.878	0.042	0.042	0.000	0.000	0.000
297	A	367	GLU	-1	-0.852	-0.910	14.671	-0.205	-0.205	0.000	0.000	0.000
298	A	368	PHE	0	-0.054	-0.023	15.397	0.012	0.012	0.000	0.000	0.000
299	A	369	LEU	0	0.034	0.011	18.342	0.014	0.014	0.000	0.000	0.000
300	A	370	TRP	0	-0.048	-0.026	19.377	-0.001	-0.001	0.000	0.000	0.000
301	A	371	SER	0	0.001	-0.002	24.112	0.003	0.003	0.000	0.000	0.000
302	A	372	HIS	1	0.854	0.905	27.876	0.053	0.053	0.000	0.000	0.000
303	A	373	THR	0	0.037	0.007	30.751	-0.001	-0.001	0.000	0.000	0.000
304	A	374	THR	0	-0.056	-0.019	32.158	0.002	0.002	0.000	0.000	0.000
305	A	375	GLU	-1	-0.850	-0.936	33.957	-0.026	-0.026	0.000	0.000	0.000
306	A	376	SER	0	-0.050	-0.053	30.691	0.000	0.000	0.000	0.000	0.000
307	A	377	MET	0	-0.041	0.002	24.968	0.000	0.000	0.000	0.000	0.000
308	A	378	CYS	0	-0.076	-0.016	23.722	0.001	0.001	0.000	0.000	0.000
309	A	379	VAL	0	0.040	0.026	20.939	-0.001	-0.001	0.000	0.000	0.000
310	A	380	GLY	0	0.005	-0.011	18.482	0.013	0.013	0.000	0.000	0.000
311	A	381	TYR	0	0.036	0.028	14.164	0.000	0.000	0.000	0.000	0.000
312	A	382	MET	0	-0.046	-0.020	8.977	0.030	0.030	0.000	0.000	0.000
313	A	383	SER	0	0.074	0.045	7.590	-0.126	-0.126	0.000	0.000	0.000
314	A	384	ALA	0	-0.012	-0.025	3.768	0.090	0.204	0.006	-0.040	-0.081
315	A	385	GLN	0	0.036	0.016	3.416	-0.263	0.100	0.054	-0.079	-0.339
316	A	386	ASP	-1	-0.912	-0.943	4.596	0.081	0.176	0.000	-0.007	-0.087
317	A	387	GLY	0	0.046	0.029	7.905	0.142	0.142	0.000	0.000	0.000
318	A	388	LYS	1	0.896	0.944	8.838	-0.052	-0.052	0.000	0.000	0.000
319	A	389	ALA	0	0.028	0.003	12.446	-0.051	-0.051	0.000	0.000	0.000
320	A	390	LYS	1	0.838	0.945	13.395	0.083	0.083	0.000	0.000	0.000
321	A	391	THR	0	-0.032	-0.027	16.996	-0.006	-0.006	0.000	0.000	0.000
322	A	392	HIS	0	-0.053	-0.039	20.123	0.008	0.008	0.000	0.000	0.000
323	A	393	ILE	0	-0.022	-0.004	23.316	0.001	0.001	0.000	0.000	0.000
324	A	394	SER	0	-0.012	0.025	26.121	0.001	0.001	0.000	0.000	0.000
325	A	395	ARG	1	0.859	0.901	27.804	0.024	0.024	0.000	0.000	0.000
326	A	396	LEU	0	-0.006	0.021	31.608	-0.004	-0.004	0.000	0.000	0.000
327	A	397	PRO	0	0.008	0.009	33.776	0.003	0.003	0.000	0.000	0.000
328	A	398	PRO	0	0.034	-0.004	35.798	0.002	0.002	0.000	0.000	0.000
329	A	399	GLY	0	-0.005	0.008	39.361	-0.001	-0.001	0.000	0.000	0.000
330	A	400	ALA	0	-0.031	-0.004	37.804	0.000	0.000	0.000	0.000	0.000
331	A	401	VAL	0	0.032	0.018	39.800	0.002	0.002	0.000	0.000	0.000
332	A	402	ALA	0	0.009	-0.006	38.092	-0.002	-0.002	0.000	0.000	0.000
333	A	403	GLY	0	-0.027	-0.008	38.017	0.002	0.002	0.000	0.000	0.000
334	A	404	GLN	0	0.025	0.007	39.627	-0.001	-0.001	0.000	0.000	0.000
335	A	405	SER	0	-0.048	-0.017	37.618	-0.002	-0.002	0.000	0.000	0.000
336	A	406	VAL	0	0.018	-0.007	32.053	0.001	0.001	0.000	0.000	0.000
337	A	407	ALA	0	-0.016	0.011	30.395	0.000	0.000	0.000	0.000	0.000
338	A	408	ILE	0	-0.013	-0.015	26.806	-0.002	-0.002	0.000	0.000	0.000
339	A	409	GLU	-1	-0.800	-0.894	24.465	-0.068	-0.068	0.000	0.000	0.000
340	A	410	GLY	0	0.032	0.000	21.318	-0.003	-0.003	0.000	0.000	0.000
341	A	411	GLY	0	-0.018	-0.001	18.619	0.013	0.013	0.000	0.000	0.000
342	A	412	VAL	0	0.015	0.015	16.657	-0.014	-0.014	0.000	0.000	0.000
343	A	413	CYS	0	-0.040	-0.026	10.109	0.016	0.016	0.000	0.000	0.000
344	A	414	ARG	1	0.908	0.960	11.275	0.493	0.493	0.000	0.000	0.000
345	A	415	LEU	0	-0.032	-0.018	7.260	-0.051	-0.051	0.000	0.000	0.000
346	A	416	GLU	-1	-0.937	-0.972	3.828	-2.132	-1.834	0.004	-0.097	-0.204
347	A	417	NME	0	-0.003	0.004	6.902	-0.197	-0.197	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ACE )