FMO DATABASE

FMODB ID: GNR51

Calculation Name: 2A8I-A-Xray372

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: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4993516.312474
FMO2-HF: Nuclear repulsion	4865346.353877
FMO2-HF: Total energy	-128169.958597
FMO2-MP2: Total energy	-128534.020181

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:41:GLY)

Summations of interaction energy for fragment #1(A:41:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.382	-1.312	1.823	-3.3	-4.592	-0.007

Interaction energy analysis for fragmet #1(A:41:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.010

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	43	PHE	0	-0.022	-0.008	3.798	1.407	2.515	-0.019	-0.622	-0.467	0.002
4	A	44	VAL	0	0.002	0.010	6.956	-0.179	-0.179	0.000	0.000	0.000	0.000
5	A	45	LEU	0	0.015	0.004	10.579	0.122	0.122	0.000	0.000	0.000	0.000
6	A	46	VAL	0	-0.016	-0.024	13.946	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	47	HIS	0	0.003	0.001	17.142	0.030	0.030	0.000	0.000	0.000	0.000
8	A	48	ALA	0	0.024	-0.005	20.800	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	49	GLY	0	0.049	0.033	23.929	0.003	0.003	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.009	-0.003	26.264	0.009	0.009	0.000	0.000	0.000	0.000
11	A	51	GLY	0	0.041	-0.015	28.161	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	52	TYR	0	0.004	0.014	31.677	0.002	0.002	0.000	0.000	0.000	0.000
13	A	53	HIS	0	0.030	0.047	27.410	0.003	0.003	0.000	0.000	0.000	0.000
14	A	54	SER	0	0.004	0.002	31.140	0.004	0.004	0.000	0.000	0.000	0.000
15	A	55	GLU	-1	-0.786	-0.927	31.971	0.074	0.074	0.000	0.000	0.000	0.000
16	A	56	SER	0	-0.071	-0.036	32.372	0.004	0.004	0.000	0.000	0.000	0.000
17	A	57	LYS	1	0.957	0.974	32.044	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	58	ALA	0	0.028	0.033	28.090	0.003	0.003	0.000	0.000	0.000	0.000
19	A	59	LYS	1	0.943	0.956	26.116	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	60	GLU	-1	-0.888	-0.945	26.091	0.101	0.101	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.038	-0.041	25.798	0.008	0.008	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.983	0.973	22.384	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	63	HIS	0	-0.012	0.004	21.237	0.035	0.035	0.000	0.000	0.000	0.000
24	A	64	VAL	0	0.059	0.029	21.389	0.019	0.019	0.000	0.000	0.000	0.000
25	A	65	CYS	0	0.029	0.035	18.971	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.929	0.967	17.091	-0.230	-0.230	0.000	0.000	0.000	0.000
27	A	67	ARG	1	0.856	0.922	16.355	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.034	0.023	16.654	0.015	0.015	0.000	0.000	0.000	0.000
29	A	69	CYS	0	-0.047	-0.008	12.763	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	70	GLN	0	0.010	-0.009	12.056	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	71	LYS	1	0.950	0.990	11.970	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	72	ALA	0	0.009	0.012	11.597	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	73	ILE	0	0.001	-0.011	6.574	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.937	-0.965	7.518	0.325	0.325	0.000	0.000	0.000	0.000
35	A	75	LYS	1	0.915	0.961	9.362	0.020	0.020	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.007	0.007	5.473	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	77	GLN	0	-0.004	-0.006	4.483	-1.124	-1.003	-0.001	-0.011	-0.110	0.000
38	A	78	ALA	0	-0.063	-0.020	5.774	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	79	GLY	0	-0.007	-0.004	7.477	0.012	0.012	0.000	0.000	0.000	0.000
40	A	80	ALA	0	-0.081	-0.032	8.740	0.041	0.041	0.000	0.000	0.000	0.000
41	A	81	LEU	0	0.041	0.022	9.958	-0.169	-0.169	0.000	0.000	0.000	0.000
42	A	82	ALA	0	0.071	0.025	10.893	0.042	0.042	0.000	0.000	0.000	0.000
43	A	83	THR	0	0.046	0.011	11.889	0.068	0.068	0.000	0.000	0.000	0.000
44	A	84	ASP	-1	-0.866	-0.935	14.051	-0.194	-0.194	0.000	0.000	0.000	0.000
45	A	85	ALA	0	-0.017	-0.006	10.769	0.072	0.072	0.000	0.000	0.000	0.000
46	A	86	VAL	0	-0.015	-0.010	12.681	0.085	0.085	0.000	0.000	0.000	0.000
47	A	87	THR	0	0.010	-0.010	15.119	0.054	0.054	0.000	0.000	0.000	0.000
48	A	88	ALA	0	-0.046	-0.015	14.527	0.032	0.032	0.000	0.000	0.000	0.000
49	A	89	ALA	0	-0.014	-0.005	14.917	0.036	0.036	0.000	0.000	0.000	0.000
50	A	90	LEU	0	-0.006	-0.021	16.757	0.023	0.023	0.000	0.000	0.000	0.000
51	A	91	VAL	0	0.002	0.019	19.837	0.010	0.010	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.875	-0.926	19.130	0.115	0.115	0.000	0.000	0.000	0.000
53	A	93	LEU	0	-0.029	-0.036	19.288	0.009	0.009	0.000	0.000	0.000	0.000
54	A	94	GLU	-1	-0.791	-0.883	22.635	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	95	ASP	-1	-0.843	-0.920	24.404	0.021	0.021	0.000	0.000	0.000	0.000
56	A	96	SER	0	-0.061	-0.009	25.632	0.005	0.005	0.000	0.000	0.000	0.000
57	A	97	PRO	0	0.000	-0.002	27.197	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	98	PHE	0	-0.108	-0.068	28.555	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	99	THR	0	-0.003	-0.010	25.615	0.000	0.000	0.000	0.000	0.000	0.000
60	A	100	ASN	0	-0.028	-0.003	29.033	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	101	ALA	0	0.022	-0.026	27.252	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	102	GLY	0	0.065	0.057	28.616	0.004	0.004	0.000	0.000	0.000	0.000
63	A	103	MET	0	0.002	-0.005	29.442	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	104	GLY	0	0.030	0.023	30.893	0.005	0.005	0.000	0.000	0.000	0.000
65	A	105	SER	0	-0.067	-0.027	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	106	ASN	0	-0.066	-0.028	33.825	0.000	0.000	0.000	0.000	0.000	0.000
67	A	107	LEU	0	-0.034	-0.003	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	108	ASN	0	0.072	0.043	39.926	0.002	0.002	0.000	0.000	0.000	0.000
69	A	109	LEU	0	-0.004	-0.021	41.576	0.002	0.002	0.000	0.000	0.000	0.000
70	A	110	LEU	0	-0.002	-0.027	44.695	0.001	0.001	0.000	0.000	0.000	0.000
71	A	111	GLY	0	-0.057	-0.020	43.717	0.001	0.001	0.000	0.000	0.000	0.000
72	A	112	GLU	-1	-0.935	-0.973	41.426	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	113	ILE	0	-0.034	-0.019	34.912	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.870	-0.927	36.340	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	115	CYS	0	-0.046	-0.025	30.809	0.003	0.003	0.000	0.000	0.000	0.000
76	A	116	ASP	-1	-0.812	-0.898	30.890	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	117	ALA	0	-0.034	-0.020	25.728	0.004	0.004	0.000	0.000	0.000	0.000
78	A	118	SER	0	-0.026	-0.019	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	119	ILE	0	0.000	-0.005	18.177	0.001	0.001	0.000	0.000	0.000	0.000
80	A	120	MET	0	-0.038	0.011	20.028	0.012	0.012	0.000	0.000	0.000	0.000
81	A	121	ASP	-1	-0.786	-0.881	16.178	-0.386	-0.386	0.000	0.000	0.000	0.000
82	A	122	GLY	0	0.037	0.032	16.290	0.027	0.027	0.000	0.000	0.000	0.000
83	A	123	LYS	1	0.938	0.972	14.370	0.441	0.441	0.000	0.000	0.000	0.000
84	A	124	SER	0	-0.130	-0.093	16.889	0.042	0.042	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.013	0.000	19.812	0.028	0.028	0.000	0.000	0.000	0.000
86	A	126	ASN	0	-0.051	-0.030	21.532	0.036	0.036	0.000	0.000	0.000	0.000
87	A	127	PHE	0	0.021	-0.017	22.202	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	128	GLY	0	0.013	0.021	24.580	0.003	0.003	0.000	0.000	0.000	0.000
89	A	129	ALA	0	-0.017	-0.019	25.559	0.000	0.000	0.000	0.000	0.000	0.000
90	A	130	VAL	0	0.003	0.002	28.117	0.002	0.002	0.000	0.000	0.000	0.000
91	A	131	GLY	0	0.049	0.013	30.883	0.001	0.001	0.000	0.000	0.000	0.000
92	A	132	ALA	0	0.005	-0.001	33.634	0.000	0.000	0.000	0.000	0.000	0.000
93	A	133	LEU	0	0.013	0.013	30.981	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	SER	0	0.033	0.023	34.444	0.002	0.002	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.031	0.009	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	136	ILE	0	-0.004	-0.002	29.719	0.000	0.000	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.928	0.950	27.350	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	138	ASN	0	-0.064	-0.036	24.853	0.003	0.003	0.000	0.000	0.000	0.000
99	A	139	PRO	0	0.014	0.007	26.667	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	140	VAL	0	0.052	0.025	21.236	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	141	SER	0	-0.005	0.001	23.032	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	142	VAL	0	-0.014	-0.006	24.071	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	143	ALA	0	-0.017	0.005	24.661	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	144	ASN	0	0.041	0.011	19.467	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	145	ARG	1	0.823	0.918	22.658	0.085	0.085	0.000	0.000	0.000	0.000
106	A	146	LEU	0	-0.004	-0.008	24.874	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	147	LEU	0	0.019	0.029	20.437	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	148	CYS	0	-0.046	-0.035	21.352	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.832	-0.923	23.284	-0.111	-0.111	0.000	0.000	0.000	0.000
110	A	150	GLY	0	0.049	0.024	26.674	0.003	0.003	0.000	0.000	0.000	0.000
111	A	151	GLN	0	0.025	0.005	20.775	0.015	0.015	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.876	0.938	24.651	0.122	0.122	0.000	0.000	0.000	0.000
113	A	153	GLY	0	-0.005	-0.016	26.922	0.006	0.006	0.000	0.000	0.000	0.000
114	A	154	LYS	1	0.917	0.965	23.615	0.184	0.184	0.000	0.000	0.000	0.000
115	A	155	LEU	0	-0.053	0.003	24.858	0.002	0.002	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.044	-0.038	28.870	0.008	0.008	0.000	0.000	0.000	0.000
117	A	157	ALA	0	0.011	0.030	31.839	0.002	0.002	0.000	0.000	0.000	0.000
118	A	158	GLY	0	-0.012	0.001	33.627	0.002	0.002	0.000	0.000	0.000	0.000
119	A	159	ARG	1	0.926	0.972	35.101	0.059	0.059	0.000	0.000	0.000	0.000
120	A	160	ILE	0	0.038	0.009	30.712	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	161	PRO	0	-0.004	0.007	30.350	0.006	0.006	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.002	-0.004	31.991	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	163	CYS	0	0.040	0.029	28.576	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	164	PHE	0	-0.025	-0.023	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	165	LEU	0	-0.002	0.011	32.035	0.004	0.004	0.000	0.000	0.000	0.000
126	A	166	VAL	0	0.025	0.003	33.608	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.022	0.016	36.213	0.000	0.000	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.869	-0.948	37.492	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	169	GLY	0	0.032	0.018	38.716	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	ALA	0	-0.014	-0.004	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	171	TYR	0	-0.002	-0.002	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	172	ARG	1	0.935	0.964	35.342	0.028	0.028	0.000	0.000	0.000	0.000
133	A	173	TRP	0	0.035	0.033	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	174	ALA	0	0.011	0.003	31.194	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	175	VAL	0	0.011	0.009	31.817	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	176	ASP	-1	-0.930	-0.954	33.960	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	177	HIS	1	0.742	0.859	29.541	0.066	0.066	0.000	0.000	0.000	0.000
138	A	178	GLY	0	0.004	0.001	29.479	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	179	ILE	0	-0.055	-0.013	27.405	0.000	0.000	0.000	0.000	0.000	0.000
140	A	180	PRO	0	-0.002	-0.012	28.181	0.003	0.003	0.000	0.000	0.000	0.000
141	A	181	SER	0	0.028	0.028	31.067	0.000	0.000	0.000	0.000	0.000	0.000
142	A	182	CYS	0	-0.081	-0.050	32.676	0.005	0.005	0.000	0.000	0.000	0.000
143	A	183	PRO	0	0.040	0.020	34.723	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	PRO	0	0.116	0.043	37.390	0.002	0.002	0.000	0.000	0.000	0.000
145	A	185	ASN	0	-0.035	-0.020	39.275	0.000	0.000	0.000	0.000	0.000	0.000
146	A	186	ILE	0	-0.021	-0.018	33.762	0.003	0.003	0.000	0.000	0.000	0.000
147	A	187	MET	0	0.014	0.030	31.614	0.004	0.004	0.000	0.000	0.000	0.000
148	A	188	THR	0	-0.024	0.003	35.275	0.001	0.001	0.000	0.000	0.000	0.000
149	A	189	THR	0	0.072	0.041	34.649	0.002	0.002	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.988	0.980	37.887	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	191	PHE	0	-0.006	-0.023	37.086	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	192	SER	0	0.089	0.060	37.094	0.000	0.000	0.000	0.000	0.000	0.000
153	A	193	LEU	0	0.091	0.048	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	194	ALA	0	-0.074	-0.080	42.478	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	195	ALA	0	-0.040	-0.022	40.751	0.000	0.000	0.000	0.000	0.000	0.000
156	A	196	PHE	0	0.048	0.061	42.758	0.000	0.000	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.961	0.989	44.016	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	198	ARG	1	0.919	0.960	41.669	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	199	ASN	0	0.016	0.002	41.752	0.001	0.001	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.955	0.991	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	201	ARG	1	0.961	0.994	48.908	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	202	LYS	1	0.912	0.926	45.619	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	203	LEU	0	-0.028	0.005	47.301	0.000	0.000	0.000	0.000	0.000	0.000
164	A	204	GLU	-1	-0.927	-0.958	50.962	0.001	0.001	0.000	0.000	0.000	0.000
165	A	205	LEU	0	-0.084	-0.022	53.539	0.000	0.000	0.000	0.000	0.000	0.000
166	A	230	GLY	0	0.011	0.000	33.937	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	231	THR	0	-0.021	-0.012	33.102	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	232	LEU	0	0.021	0.002	31.671	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	233	ASP	-1	-0.867	-0.885	29.048	0.031	0.031	0.000	0.000	0.000	0.000
170	A	234	THR	0	-0.021	-0.007	26.964	0.001	0.001	0.000	0.000	0.000	0.000
171	A	235	VAL	0	-0.015	-0.018	22.749	0.007	0.007	0.000	0.000	0.000	0.000
172	A	236	GLY	0	0.027	0.003	21.112	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	237	ALA	0	-0.055	-0.026	15.779	0.026	0.026	0.000	0.000	0.000	0.000
174	A	238	VAL	0	-0.002	0.014	14.044	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	239	VAL	0	0.003	-0.012	9.073	0.057	0.057	0.000	0.000	0.000	0.000
176	A	240	VAL	0	0.002	0.006	7.250	0.086	0.086	0.000	0.000	0.000	0.000
177	A	241	ASP	-1	-0.760	-0.883	6.175	-1.583	-1.583	0.000	0.000	0.000	0.000
178	A	242	HIS	0	0.023	-0.005	2.551	-0.283	0.059	0.512	-0.303	-0.551	0.000
179	A	243	GLU	-1	-0.945	-0.966	4.191	-0.371	-0.198	0.000	-0.018	-0.155	0.000
180	A	244	GLY	0	-0.049	-0.032	7.478	0.296	0.296	0.000	0.000	0.000	0.000
181	A	245	ASN	0	-0.119	-0.056	9.221	0.323	0.323	0.000	0.000	0.000	0.000
182	A	246	VAL	0	-0.004	0.006	10.362	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	247	ALA	0	-0.003	-0.008	12.795	0.034	0.034	0.000	0.000	0.000	0.000
184	A	248	ALA	0	-0.007	0.005	14.972	0.008	0.008	0.000	0.000	0.000	0.000
185	A	249	ALA	0	0.038	0.015	17.631	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	250	VAL	0	-0.046	-0.002	20.252	0.014	0.014	0.000	0.000	0.000	0.000
187	A	251	SER	0	-0.003	-0.026	23.243	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	252	SER	0	0.013	-0.004	25.971	0.010	0.010	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.096	0.055	29.397	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	254	GLY	0	-0.048	-0.010	32.577	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	255	LEU	0	0.025	-0.001	34.556	0.004	0.004	0.000	0.000	0.000	0.000
192	A	256	ALA	0	-0.005	-0.026	37.548	0.000	0.000	0.000	0.000	0.000	0.000
193	A	257	LEU	0	-0.010	-0.004	39.306	0.000	0.000	0.000	0.000	0.000	0.000
194	A	258	LYS	1	0.828	0.921	35.761	0.015	0.015	0.000	0.000	0.000	0.000
195	A	259	HIS	0	0.006	-0.018	41.832	0.002	0.002	0.000	0.000	0.000	0.000
196	A	260	PRO	0	0.019	0.005	42.192	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	261	GLY	0	0.052	0.032	40.633	0.000	0.000	0.000	0.000	0.000	0.000
198	A	262	ARG	1	0.811	0.910	38.485	0.015	0.015	0.000	0.000	0.000	0.000
199	A	263	VAL	0	-0.011	-0.004	34.155	0.000	0.000	0.000	0.000	0.000	0.000
200	A	264	GLY	0	-0.013	-0.007	33.839	0.001	0.001	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.057	0.000	27.742	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	266	ALA	0	-0.052	-0.012	27.687	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	267	ALA	0	0.025	0.019	27.647	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	268	LEU	0	-0.010	0.001	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	269	TYR	0	0.040	0.016	26.025	0.001	0.001	0.000	0.000	0.000	0.000
206	A	270	GLY	0	0.021	0.007	26.887	0.005	0.005	0.000	0.000	0.000	0.000
207	A	271	CYS	0	-0.050	-0.008	27.764	0.005	0.005	0.000	0.000	0.000	0.000
208	A	272	GLY	0	0.017	0.016	26.576	0.004	0.004	0.000	0.000	0.000	0.000
209	A	273	CYS	0	-0.076	-0.021	21.236	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	274	TRP	0	0.033	-0.007	21.164	0.010	0.010	0.000	0.000	0.000	0.000
211	A	275	ALA	0	-0.019	-0.013	17.137	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	276	GLU	-1	-0.892	-0.942	18.137	-0.158	-0.158	0.000	0.000	0.000	0.000
213	A	277	ASN	0	0.043	-0.003	13.872	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	278	THR	0	-0.051	-0.028	15.488	0.029	0.029	0.000	0.000	0.000	0.000
215	A	279	GLY	0	-0.019	-0.022	17.756	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	280	ALA	0	-0.042	-0.013	21.190	0.009	0.009	0.000	0.000	0.000	0.000
217	A	281	HIS	0	-0.014	-0.004	24.501	0.005	0.005	0.000	0.000	0.000	0.000
218	A	282	ASN	0	-0.009	-0.005	19.291	0.025	0.025	0.000	0.000	0.000	0.000
219	A	283	PRO	0	0.044	0.036	19.873	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	284	TYR	0	0.028	0.022	16.208	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	285	SER	0	0.007	0.012	13.354	0.029	0.029	0.000	0.000	0.000	0.000
222	A	286	THR	0	-0.038	-0.002	15.042	0.008	0.008	0.000	0.000	0.000	0.000
223	A	287	ALA	0	0.047	0.015	15.017	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	288	VAL	0	-0.012	-0.006	17.078	0.022	0.022	0.000	0.000	0.000	0.000
225	A	289	SER	0	-0.015	-0.019	19.645	0.000	0.000	0.000	0.000	0.000	0.000
226	A	290	THR	0	0.020	-0.006	21.323	0.014	0.014	0.000	0.000	0.000	0.000
227	A	291	SER	0	-0.038	-0.019	24.704	0.006	0.006	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.057	0.027	27.110	0.000	0.000	0.000	0.000	0.000	0.000
229	A	293	CYS	0	-0.041	-0.012	30.617	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	294	GLY	0	0.038	0.010	32.377	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	295	GLU	-1	-0.785	-0.912	33.437	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	296	HIS	0	0.023	0.019	34.093	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	297	LEU	0	-0.010	0.010	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	298	VAL	0	-0.014	-0.012	31.624	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	299	ARG	1	0.865	0.942	33.660	0.022	0.022	0.000	0.000	0.000	0.000
236	A	300	THR	0	0.012	-0.002	32.545	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	301	ILE	0	-0.020	-0.008	29.667	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	302	LEU	0	0.027	0.009	27.446	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	303	ALA	0	-0.004	0.008	23.859	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	304	ARG	1	0.963	0.982	24.195	0.084	0.084	0.000	0.000	0.000	0.000
241	A	305	GLU	-1	-0.921	-0.951	25.920	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	306	CYS	0	-0.035	-0.027	23.358	0.004	0.004	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.047	-0.034	20.863	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	308	HIS	0	0.012	-0.012	22.592	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	309	ALA	0	0.029	0.029	25.312	0.000	0.000	0.000	0.000	0.000	0.000
246	A	310	LEU	0	-0.051	-0.025	19.215	0.003	0.003	0.000	0.000	0.000	0.000
247	A	311	GLN	0	0.010	0.004	20.152	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	312	ALA	0	-0.016	0.006	22.913	0.000	0.000	0.000	0.000	0.000	0.000
249	A	313	GLU	-1	-0.911	-0.965	22.457	-0.043	-0.043	0.000	0.000	0.000	0.000
250	A	314	ASP	-1	-0.846	-0.907	21.637	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	315	ALA	0	0.032	0.008	19.458	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	316	HIS	0	-0.003	-0.009	21.458	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	317	GLN	0	0.035	0.009	23.014	0.005	0.005	0.000	0.000	0.000	0.000
254	A	318	ALA	0	0.025	0.018	24.117	0.000	0.000	0.000	0.000	0.000	0.000
255	A	319	LEU	0	-0.027	-0.004	21.652	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	320	LEU	0	0.004	-0.001	25.047	0.003	0.003	0.000	0.000	0.000	0.000
257	A	321	GLU	-1	-0.894	-0.953	27.853	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.078	-0.053	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	323	MET	0	-0.010	-0.020	26.864	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	324	GLN	0	0.001	0.004	29.874	0.002	0.002	0.000	0.000	0.000	0.000
261	A	325	ASN	0	0.020	-0.008	33.078	0.003	0.003	0.000	0.000	0.000	0.000
262	A	326	LYS	1	0.911	0.957	31.304	0.043	0.043	0.000	0.000	0.000	0.000
263	A	327	PHE	0	-0.041	-0.011	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	328	ILE	0	-0.001	-0.005	33.379	0.001	0.001	0.000	0.000	0.000	0.000
265	A	329	SER	0	-0.011	0.002	35.715	0.002	0.002	0.000	0.000	0.000	0.000
266	A	330	SER	0	-0.024	0.005	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	331	PRO	0	0.051	0.003	37.832	0.001	0.001	0.000	0.000	0.000	0.000
268	A	332	PHE	0	-0.048	-0.026	38.015	0.001	0.001	0.000	0.000	0.000	0.000
269	A	333	LEU	0	-0.050	-0.022	35.527	0.000	0.000	0.000	0.000	0.000	0.000
270	A	334	ALA	0	0.012	0.019	40.104	0.002	0.002	0.000	0.000	0.000	0.000
271	A	335	SER	0	-0.067	-0.037	43.016	0.001	0.001	0.000	0.000	0.000	0.000
272	A	336	GLU	-1	-0.927	-0.957	39.984	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	337	ASP	-1	-0.939	-0.953	42.718	0.003	0.003	0.000	0.000	0.000	0.000
274	A	338	GLY	0	-0.006	0.001	39.476	0.002	0.002	0.000	0.000	0.000	0.000
275	A	339	VAL	0	-0.021	-0.004	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	340	LEU	0	-0.017	-0.007	33.646	0.003	0.003	0.000	0.000	0.000	0.000
277	A	341	GLY	0	0.034	-0.002	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	342	GLY	0	-0.002	-0.007	26.500	0.006	0.006	0.000	0.000	0.000	0.000
279	A	343	VAL	0	-0.021	-0.010	22.525	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	344	ILE	0	-0.054	-0.013	17.346	0.016	0.016	0.000	0.000	0.000	0.000
281	A	345	VAL	0	0.032	-0.005	17.452	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	346	LEU	0	-0.018	-0.007	11.018	0.028	0.028	0.000	0.000	0.000	0.000
283	A	347	ARG	1	0.799	0.895	13.976	0.073	0.073	0.000	0.000	0.000	0.000
284	A	348	SER	0	-0.014	-0.006	9.569	0.031	0.031	0.000	0.000	0.000	0.000
285	A	349	CYS	0	0.077	0.041	12.129	0.021	0.021	0.000	0.000	0.000	0.000
286	A	350	ARG	1	0.948	0.985	10.338	0.515	0.515	0.000	0.000	0.000	0.000
287	A	351	CYS	0	-0.033	0.007	11.711	0.060	0.060	0.000	0.000	0.000	0.000
288	A	363	THR	0	0.020	0.015	7.579	0.051	0.051	0.000	0.000	0.000	0.000
289	A	364	LEU	0	-0.043	-0.020	5.457	0.008	0.008	0.000	0.000	0.000	0.000
290	A	365	LEU	0	-0.017	-0.006	7.975	0.099	0.099	0.000	0.000	0.000	0.000
291	A	366	VAL	0	-0.011	-0.018	7.702	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	367	GLU	-1	-0.846	-0.908	10.503	0.043	0.043	0.000	0.000	0.000	0.000
293	A	368	PHE	0	-0.055	-0.024	12.005	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	369	LEU	0	0.031	0.011	14.659	0.029	0.029	0.000	0.000	0.000	0.000
295	A	370	TRP	0	-0.051	-0.027	16.693	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	371	SER	0	0.002	-0.002	20.963	0.005	0.005	0.000	0.000	0.000	0.000
297	A	372	HIS	1	0.858	0.907	24.648	-0.037	-0.037	0.000	0.000	0.000	0.000
298	A	373	THR	0	0.033	0.005	27.746	0.003	0.003	0.000	0.000	0.000	0.000
299	A	374	THR	0	-0.054	-0.017	29.759	0.000	0.000	0.000	0.000	0.000	0.000
300	A	375	GLU	-1	-0.846	-0.935	31.384	0.031	0.031	0.000	0.000	0.000	0.000
301	A	376	SER	0	-0.054	-0.055	28.776	0.004	0.004	0.000	0.000	0.000	0.000
302	A	377	MET	0	-0.043	0.001	22.446	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	378	CYS	0	-0.073	-0.015	22.426	0.015	0.015	0.000	0.000	0.000	0.000
304	A	379	VAL	0	0.037	0.025	18.737	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	380	GLY	0	0.011	-0.009	17.048	0.023	0.023	0.000	0.000	0.000	0.000
306	A	381	TYR	0	0.023	0.024	12.002	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	382	MET	0	-0.042	-0.018	9.268	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	383	SER	0	0.071	0.045	5.551	0.071	0.071	0.000	0.000	0.000	0.000
309	A	384	ALA	0	-0.002	-0.020	3.091	-1.019	-0.292	0.300	-0.436	-0.590	0.005
310	A	385	GLN	0	0.049	0.017	2.659	-2.657	-0.173	0.923	-1.413	-1.994	-0.012
311	A	386	ASP	-1	-0.917	-0.945	5.246	-0.050	-0.034	-0.001	-0.003	-0.012	0.000
312	A	387	GLY	0	0.050	0.030	8.524	-0.226	-0.226	0.000	0.000	0.000	0.000
313	A	388	LYS	1	0.897	0.946	10.074	-0.593	-0.593	0.000	0.000	0.000	0.000
314	A	389	ALA	0	0.028	0.004	12.682	0.000	0.000	0.000	0.000	0.000	0.000
315	A	390	LYS	1	0.839	0.945	12.399	-0.592	-0.592	0.000	0.000	0.000	0.000
316	A	391	THR	0	-0.031	-0.027	16.175	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	392	HIS	0	-0.055	-0.041	19.142	0.014	0.014	0.000	0.000	0.000	0.000
318	A	393	ILE	0	-0.025	-0.004	21.898	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	394	SER	0	-0.010	0.025	23.771	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	395	ARG	1	0.860	0.902	25.634	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	396	LEU	0	-0.002	0.022	29.400	0.002	0.002	0.000	0.000	0.000	0.000
322	A	397	PRO	0	0.005	0.008	31.054	0.003	0.003	0.000	0.000	0.000	0.000
323	A	398	PRO	0	0.035	-0.005	33.294	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	399	GLY	0	-0.006	0.007	36.978	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	400	ALA	0	-0.031	-0.005	35.070	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	401	VAL	0	0.031	0.019	36.992	0.001	0.001	0.000	0.000	0.000	0.000
327	A	402	ALA	0	0.013	-0.005	35.355	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	403	GLY	0	-0.034	-0.010	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	404	GLN	0	0.030	0.008	36.675	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	405	SER	0	-0.048	-0.017	34.479	0.001	0.001	0.000	0.000	0.000	0.000
331	A	406	VAL	0	0.014	-0.008	28.654	0.000	0.000	0.000	0.000	0.000	0.000
332	A	407	ALA	0	-0.013	0.012	27.552	0.003	0.003	0.000	0.000	0.000	0.000
333	A	408	ILE	0	-0.013	-0.016	23.308	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	409	GLU	-1	-0.799	-0.893	21.608	0.090	0.090	0.000	0.000	0.000	0.000
335	A	410	GLY	0	0.030	-0.001	18.093	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	411	GLY	0	-0.018	0.000	15.499	0.021	0.021	0.000	0.000	0.000	0.000
337	A	412	VAL	0	0.016	0.015	12.914	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	413	CYS	0	-0.037	-0.023	6.697	0.158	0.158	0.000	0.000	0.000	0.000
339	A	414	ARG	1	0.911	0.963	7.961	-0.131	-0.131	0.000	0.000	0.000	0.000
340	A	415	LEU	0	-0.025	-0.012	3.137	-0.195	0.215	0.071	-0.168	-0.312	0.000
341	A	416	GLU	-1	-0.949	-0.980	3.320	-1.447	-0.758	0.038	-0.326	-0.401	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLY)