FMO DATABASE

FMODB ID: 8279Y

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4994951.538012
FMO2-HF: Nuclear repulsion	4866780.244275
FMO2-HF: Total energy	-128171.293737
FMO2-MP2: Total energy	-128535.294516

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.
-7.287	-1.238	2.595	-3.803	-4.842	-0.012

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 : 0.014 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	43	PHE	0	-0.012	-0.007	3.798	1.366	2.479	-0.019	-0.623	-0.470	0.002
4	A	44	VAL	0	-0.008	0.007	6.952	-0.167	-0.167	0.000	0.000	0.000	0.000
5	A	45	LEU	0	0.009	0.002	10.576	0.120	0.120	0.000	0.000	0.000	0.000
6	A	46	VAL	0	-0.018	-0.024	13.942	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	47	HIS	0	0.023	0.014	17.138	0.031	0.031	0.000	0.000	0.000	0.000
8	A	48	ALA	0	0.018	-0.009	20.796	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	49	GLY	0	0.045	0.033	23.925	0.004	0.004	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.007	-0.005	26.260	0.009	0.009	0.000	0.000	0.000	0.000
11	A	51	GLY	0	0.048	-0.008	28.157	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	52	TYR	0	0.006	0.013	31.673	0.003	0.003	0.000	0.000	0.000	0.000
13	A	53	HIS	0	0.030	0.055	27.603	0.003	0.003	0.000	0.000	0.000	0.000
14	A	54	SER	0	0.018	0.015	31.137	0.004	0.004	0.000	0.000	0.000	0.000
15	A	55	GLU	-1	-0.754	-0.894	31.974	0.072	0.072	0.000	0.000	0.000	0.000
16	A	56	SER	0	-0.065	-0.035	32.369	0.004	0.004	0.000	0.000	0.000	0.000
17	A	57	LYS	1	0.933	0.959	32.040	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	58	ALA	0	0.030	0.036	28.126	0.003	0.003	0.000	0.000	0.000	0.000
19	A	59	LYS	1	0.945	0.963	26.467	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	60	GLU	-1	-0.882	-0.947	26.088	0.099	0.099	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.038	-0.034	25.808	0.008	0.008	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.993	0.986	22.417	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	63	HIS	0	0.013	0.017	21.234	0.038	0.038	0.000	0.000	0.000	0.000
24	A	64	VAL	0	0.067	0.033	21.389	0.017	0.017	0.000	0.000	0.000	0.000
25	A	65	CYS	0	0.024	0.033	19.004	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.886	0.944	17.083	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	67	ARG	1	0.842	0.909	16.355	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.020	0.013	16.661	0.013	0.013	0.000	0.000	0.000	0.000
29	A	69	CYS	0	-0.054	-0.017	12.755	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	70	GLN	0	0.016	-0.011	12.056	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	71	LYS	1	0.827	0.914	11.977	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	72	ALA	0	0.004	0.012	11.594	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	73	ILE	0	0.027	-0.006	6.883	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.833	-0.896	7.524	0.285	0.285	0.000	0.000	0.000	0.000
35	A	75	LYS	1	0.930	0.967	9.367	0.069	0.069	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.001	0.005	5.475	-0.098	-0.098	0.000	0.000	0.000	0.000
37	A	77	GLN	0	-0.015	-0.008	4.385	-1.248	-1.118	-0.001	-0.012	-0.117	0.000
38	A	78	ALA	0	-0.060	-0.018	5.779	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	79	GLY	0	-0.005	-0.002	7.478	0.014	0.014	0.000	0.000	0.000	0.000
40	A	80	ALA	0	-0.079	-0.033	8.741	0.042	0.042	0.000	0.000	0.000	0.000
41	A	81	LEU	0	0.052	0.026	9.960	-0.165	-0.165	0.000	0.000	0.000	0.000
42	A	82	ALA	0	0.072	0.023	10.827	0.039	0.039	0.000	0.000	0.000	0.000
43	A	83	THR	0	0.049	0.017	11.889	0.062	0.062	0.000	0.000	0.000	0.000
44	A	84	ASP	-1	-0.872	-0.931	14.129	-0.189	-0.189	0.000	0.000	0.000	0.000
45	A	85	ALA	0	-0.023	-0.008	10.728	0.070	0.070	0.000	0.000	0.000	0.000
46	A	86	VAL	0	-0.003	-0.003	12.687	0.082	0.082	0.000	0.000	0.000	0.000
47	A	87	THR	0	-0.003	-0.019	15.119	0.056	0.056	0.000	0.000	0.000	0.000
48	A	88	ALA	0	-0.044	-0.015	14.539	0.032	0.032	0.000	0.000	0.000	0.000
49	A	89	ALA	0	-0.013	-0.001	14.903	0.037	0.037	0.000	0.000	0.000	0.000
50	A	90	LEU	0	0.003	-0.014	16.764	0.023	0.023	0.000	0.000	0.000	0.000
51	A	91	VAL	0	-0.006	0.013	19.842	0.011	0.011	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.858	-0.910	19.014	0.113	0.113	0.000	0.000	0.000	0.000
53	A	93	LEU	0	-0.015	-0.027	19.410	0.009	0.009	0.000	0.000	0.000	0.000
54	A	94	GLU	-1	-0.786	-0.865	22.635	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	95	ASP	-1	-0.782	-0.860	24.350	0.014	0.014	0.000	0.000	0.000	0.000
56	A	96	SER	0	-0.041	0.000	25.551	0.006	0.006	0.000	0.000	0.000	0.000
57	A	97	PRO	0	0.001	0.003	27.204	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	98	PHE	0	-0.117	-0.072	28.734	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	99	THR	0	0.009	0.000	25.596	0.001	0.001	0.000	0.000	0.000	0.000
60	A	100	ASN	0	-0.038	-0.013	29.033	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	101	ALA	0	0.018	-0.023	27.229	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	102	GLY	0	0.061	0.055	28.619	0.004	0.004	0.000	0.000	0.000	0.000
63	A	103	MET	0	-0.009	-0.012	29.465	0.000	0.000	0.000	0.000	0.000	0.000
64	A	104	GLY	0	0.049	0.029	30.966	0.005	0.005	0.000	0.000	0.000	0.000
65	A	105	SER	0	-0.078	-0.033	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	106	ASN	0	-0.047	-0.028	33.825	0.001	0.001	0.000	0.000	0.000	0.000
67	A	107	LEU	0	-0.045	-0.003	36.889	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	108	ASN	0	0.033	0.002	39.926	0.003	0.003	0.000	0.000	0.000	0.000
69	A	109	LEU	0	-0.013	-0.020	41.576	0.002	0.002	0.000	0.000	0.000	0.000
70	A	110	LEU	0	0.005	-0.012	44.712	0.001	0.001	0.000	0.000	0.000	0.000
71	A	111	GLY	0	-0.067	-0.023	43.708	0.001	0.001	0.000	0.000	0.000	0.000
72	A	112	GLU	-1	-0.939	-0.972	41.503	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	113	ILE	0	-0.031	-0.018	34.912	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.793	-0.881	36.388	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	115	CYS	0	-0.034	-0.018	30.814	0.003	0.003	0.000	0.000	0.000	0.000
76	A	116	ASP	-1	-0.806	-0.893	30.890	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	117	ALA	0	-0.024	-0.015	25.729	0.004	0.004	0.000	0.000	0.000	0.000
78	A	118	SER	0	-0.025	-0.025	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	119	ILE	0	-0.019	-0.011	18.237	0.001	0.001	0.000	0.000	0.000	0.000
80	A	120	MET	0	-0.042	0.013	19.983	0.013	0.013	0.000	0.000	0.000	0.000
81	A	121	ASP	-1	-0.782	-0.867	16.281	-0.384	-0.384	0.000	0.000	0.000	0.000
82	A	122	GLY	0	0.027	0.029	16.274	0.028	0.028	0.000	0.000	0.000	0.000
83	A	123	LYS	1	0.870	0.946	13.177	0.535	0.535	0.000	0.000	0.000	0.000
84	A	124	SER	0	-0.109	-0.096	16.886	0.042	0.042	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.008	0.002	19.805	0.029	0.029	0.000	0.000	0.000	0.000
86	A	126	ASN	0	-0.062	-0.030	21.536	0.035	0.035	0.000	0.000	0.000	0.000
87	A	127	PHE	0	0.047	-0.008	22.199	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	128	GLY	0	0.009	0.020	24.577	0.004	0.004	0.000	0.000	0.000	0.000
89	A	129	ALA	0	-0.017	-0.016	25.559	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	130	VAL	0	-0.007	-0.007	28.117	0.003	0.003	0.000	0.000	0.000	0.000
91	A	131	GLY	0	0.052	0.015	30.883	0.001	0.001	0.000	0.000	0.000	0.000
92	A	132	ALA	0	-0.009	-0.011	33.634	0.001	0.001	0.000	0.000	0.000	0.000
93	A	133	LEU	0	0.004	0.011	30.932	0.001	0.001	0.000	0.000	0.000	0.000
94	A	134	SER	0	0.034	0.026	34.449	0.002	0.002	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.043	0.012	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	136	ILE	0	0.000	-0.005	29.729	0.000	0.000	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.829	0.884	26.263	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	138	ASN	0	-0.055	-0.049	24.868	0.005	0.005	0.000	0.000	0.000	0.000
99	A	139	PRO	0	0.015	0.013	26.673	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	140	VAL	0	0.054	0.022	21.311	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	141	SER	0	-0.010	-0.002	23.038	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	142	VAL	0	-0.012	-0.006	24.076	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	143	ALA	0	-0.018	0.005	24.736	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	144	ASN	0	0.049	0.010	19.030	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	145	ARG	1	0.819	0.906	22.662	0.083	0.083	0.000	0.000	0.000	0.000
106	A	146	LEU	0	-0.006	-0.006	24.878	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	147	LEU	0	0.005	0.022	20.624	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	148	CYS	0	-0.047	-0.034	21.342	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.789	-0.879	23.286	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	150	GLY	0	0.048	0.027	26.667	0.003	0.003	0.000	0.000	0.000	0.000
111	A	151	GLN	0	0.043	0.011	20.949	0.013	0.013	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.844	0.905	24.649	0.120	0.120	0.000	0.000	0.000	0.000
113	A	153	GLY	0	-0.003	-0.008	26.923	0.006	0.006	0.000	0.000	0.000	0.000
114	A	154	LYS	1	0.862	0.943	23.604	0.186	0.186	0.000	0.000	0.000	0.000
115	A	155	LEU	0	-0.049	0.005	24.627	0.002	0.002	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.040	-0.036	28.868	0.009	0.009	0.000	0.000	0.000	0.000
117	A	157	ALA	0	0.036	0.016	31.533	0.002	0.002	0.000	0.000	0.000	0.000
118	A	158	GLY	0	-0.030	0.006	33.624	0.001	0.001	0.000	0.000	0.000	0.000
119	A	159	ARG	1	0.930	0.972	35.098	0.059	0.059	0.000	0.000	0.000	0.000
120	A	160	ILE	0	0.045	0.012	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	161	PRO	0	-0.005	0.008	30.230	0.006	0.006	0.000	0.000	0.000	0.000
122	A	162	PRO	0	-0.008	-0.008	31.988	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	163	CYS	0	0.035	0.025	28.645	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	164	PHE	0	-0.009	-0.016	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	165	LEU	0	-0.002	0.014	32.035	0.004	0.004	0.000	0.000	0.000	0.000
126	A	166	VAL	0	0.018	-0.001	33.608	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.023	0.018	36.213	0.000	0.000	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.796	-0.892	37.497	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	169	GLY	0	0.010	0.008	38.720	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	ALA	0	-0.007	-0.003	33.512	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	171	TYR	0	-0.003	-0.001	33.985	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	172	ARG	1	0.852	0.909	35.347	0.029	0.029	0.000	0.000	0.000	0.000
133	A	173	TRP	0	0.040	0.029	28.483	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	174	ALA	0	0.007	-0.004	31.166	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	175	VAL	0	0.020	0.010	31.822	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	176	ASP	-1	-0.925	-0.948	33.964	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	177	HIS	1	0.768	0.877	29.600	0.067	0.067	0.000	0.000	0.000	0.000
138	A	178	GLY	0	-0.009	-0.003	29.483	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	179	ILE	0	-0.051	-0.013	27.407	0.000	0.000	0.000	0.000	0.000	0.000
140	A	180	PRO	0	0.004	-0.008	28.170	0.003	0.003	0.000	0.000	0.000	0.000
141	A	181	SER	0	0.024	0.024	31.072	0.000	0.000	0.000	0.000	0.000	0.000
142	A	182	CYS	0	-0.077	-0.048	32.684	0.005	0.005	0.000	0.000	0.000	0.000
143	A	183	PRO	0	0.049	0.024	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	PRO	0	0.109	0.042	37.397	0.002	0.002	0.000	0.000	0.000	0.000
145	A	185	ASN	0	-0.046	-0.025	39.282	0.000	0.000	0.000	0.000	0.000	0.000
146	A	186	ILE	0	-0.015	-0.015	33.804	0.003	0.003	0.000	0.000	0.000	0.000
147	A	187	MET	0	0.010	0.030	31.621	0.003	0.003	0.000	0.000	0.000	0.000
148	A	188	THR	0	-0.032	-0.001	35.290	0.001	0.001	0.000	0.000	0.000	0.000
149	A	189	THR	0	0.064	0.034	34.655	0.003	0.003	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.971	0.973	37.894	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	191	PHE	0	0.023	-0.010	37.184	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	192	SER	0	0.085	0.057	37.064	0.000	0.000	0.000	0.000	0.000	0.000
153	A	193	LEU	0	0.098	0.048	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	194	ALA	0	-0.050	-0.045	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	195	ALA	0	-0.043	-0.026	40.746	0.000	0.000	0.000	0.000	0.000	0.000
156	A	196	PHE	0	0.060	0.058	42.710	0.000	0.000	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.933	0.966	44.016	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	198	ARG	1	0.895	0.952	41.704	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	199	ASN	0	0.005	-0.007	41.756	0.001	0.001	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.925	0.960	46.194	0.001	0.001	0.000	0.000	0.000	0.000
161	A	201	ARG	1	0.965	0.993	48.908	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	202	LYS	1	0.914	0.931	45.199	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	203	LEU	0	-0.026	0.002	47.092	0.000	0.000	0.000	0.000	0.000	0.000
164	A	204	GLU	-1	-0.880	-0.921	50.958	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	205	LEU	0	-0.058	-0.010	53.536	0.000	0.000	0.000	0.000	0.000	0.000
166	A	230	GLY	0	0.014	0.000	33.933	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	231	THR	0	-0.011	-0.011	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	232	LEU	0	0.006	-0.005	31.720	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	233	ASP	-1	-0.862	-0.895	29.028	0.026	0.026	0.000	0.000	0.000	0.000
170	A	234	THR	0	-0.045	-0.015	27.616	0.000	0.000	0.000	0.000	0.000	0.000
171	A	235	VAL	0	0.011	-0.011	22.809	0.007	0.007	0.000	0.000	0.000	0.000
172	A	236	GLY	0	0.034	0.008	21.112	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	237	ALA	0	-0.056	-0.025	15.759	0.025	0.025	0.000	0.000	0.000	0.000
174	A	238	VAL	0	0.001	0.009	14.085	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	239	VAL	0	0.004	-0.006	9.071	0.049	0.049	0.000	0.000	0.000	0.000
176	A	240	VAL	0	0.008	0.004	7.282	0.084	0.084	0.000	0.000	0.000	0.000
177	A	241	ASP	-1	-0.762	-0.874	6.179	-1.621	-1.621	0.000	0.000	0.000	0.000
178	A	242	HIS	0	0.035	0.002	2.673	-0.314	0.068	0.348	-0.249	-0.481	-0.001
179	A	243	GLU	-1	-0.851	-0.912	4.188	-0.261	-0.090	0.000	-0.016	-0.155	0.000
180	A	244	GLY	0	-0.032	-0.021	7.469	0.305	0.305	0.000	0.000	0.000	0.000
181	A	245	ASN	0	-0.128	-0.074	9.219	0.314	0.314	0.000	0.000	0.000	0.000
182	A	246	VAL	0	-0.002	0.002	10.359	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	247	ALA	0	-0.004	-0.004	12.792	0.036	0.036	0.000	0.000	0.000	0.000
184	A	248	ALA	0	-0.007	0.004	14.972	0.006	0.006	0.000	0.000	0.000	0.000
185	A	249	ALA	0	0.037	0.013	17.631	0.000	0.000	0.000	0.000	0.000	0.000
186	A	250	VAL	0	-0.042	0.001	20.252	0.013	0.013	0.000	0.000	0.000	0.000
187	A	251	SER	0	-0.010	-0.037	23.243	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	252	SER	0	0.010	-0.003	25.971	0.010	0.010	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.079	0.040	29.397	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	254	GLY	0	-0.023	0.006	32.576	0.000	0.000	0.000	0.000	0.000	0.000
191	A	255	LEU	0	0.017	-0.004	34.556	0.004	0.004	0.000	0.000	0.000	0.000
192	A	256	ALA	0	-0.002	-0.025	37.548	0.000	0.000	0.000	0.000	0.000	0.000
193	A	257	LEU	0	-0.024	-0.008	39.306	0.000	0.000	0.000	0.000	0.000	0.000
194	A	258	LYS	1	0.800	0.910	35.822	0.019	0.019	0.000	0.000	0.000	0.000
195	A	259	HIS	0	0.011	-0.006	41.832	0.002	0.002	0.000	0.000	0.000	0.000
196	A	260	PRO	0	0.032	0.012	42.192	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	261	GLY	0	0.017	0.005	40.634	0.000	0.000	0.000	0.000	0.000	0.000
198	A	262	ARG	1	0.809	0.898	38.758	0.017	0.017	0.000	0.000	0.000	0.000
199	A	263	VAL	0	-0.021	-0.008	34.161	0.000	0.000	0.000	0.000	0.000	0.000
200	A	264	GLY	0	-0.007	-0.006	33.840	0.001	0.001	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.037	-0.013	27.601	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	266	ALA	0	-0.044	-0.009	27.689	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	267	ALA	0	0.019	0.022	27.647	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	268	LEU	0	-0.008	0.003	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	269	TYR	0	0.036	0.014	25.639	0.002	0.002	0.000	0.000	0.000	0.000
206	A	270	GLY	0	0.029	0.012	26.880	0.006	0.006	0.000	0.000	0.000	0.000
207	A	271	CYS	0	-0.057	-0.008	27.764	0.005	0.005	0.000	0.000	0.000	0.000
208	A	272	GLY	0	0.012	0.013	26.576	0.004	0.004	0.000	0.000	0.000	0.000
209	A	273	CYS	0	-0.071	-0.029	21.236	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	274	TRP	0	0.042	-0.018	21.162	0.011	0.011	0.000	0.000	0.000	0.000
211	A	275	ALA	0	-0.017	-0.016	17.111	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	276	GLU	-1	-0.873	-0.925	18.127	-0.155	-0.155	0.000	0.000	0.000	0.000
213	A	277	ASN	0	0.034	-0.009	13.765	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	278	THR	0	-0.020	-0.003	15.946	0.018	0.018	0.000	0.000	0.000	0.000
215	A	279	GLY	0	-0.018	-0.025	17.754	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	280	ALA	0	-0.041	-0.013	21.188	0.009	0.009	0.000	0.000	0.000	0.000
217	A	281	HIS	0	-0.013	-0.004	24.499	0.006	0.006	0.000	0.000	0.000	0.000
218	A	282	ASN	0	-0.019	-0.023	19.697	0.022	0.022	0.000	0.000	0.000	0.000
219	A	283	PRO	0	0.068	0.048	19.871	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	284	TYR	0	-0.003	0.012	16.210	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	285	SER	0	0.015	0.018	13.228	0.026	0.026	0.000	0.000	0.000	0.000
222	A	286	THR	0	-0.029	-0.014	15.039	0.006	0.006	0.000	0.000	0.000	0.000
223	A	287	ALA	0	0.020	0.006	14.992	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	288	VAL	0	-0.028	-0.015	17.075	0.021	0.021	0.000	0.000	0.000	0.000
225	A	289	SER	0	-0.009	-0.020	19.690	0.000	0.000	0.000	0.000	0.000	0.000
226	A	290	THR	0	0.021	0.007	21.319	0.015	0.015	0.000	0.000	0.000	0.000
227	A	291	SER	0	-0.011	-0.003	24.700	0.006	0.006	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.046	0.018	27.106	0.000	0.000	0.000	0.000	0.000	0.000
229	A	293	CYS	0	-0.053	-0.013	30.613	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	294	GLY	0	0.043	0.011	32.373	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	295	GLU	-1	-0.765	-0.877	33.433	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	296	HIS	0	0.010	-0.014	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	297	LEU	0	-0.002	0.014	28.661	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	298	VAL	0	-0.012	-0.012	31.620	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	299	ARG	1	0.843	0.916	33.656	0.023	0.023	0.000	0.000	0.000	0.000
236	A	300	THR	0	0.005	-0.005	32.557	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	301	ILE	0	-0.033	-0.018	29.742	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	302	LEU	0	0.028	0.012	27.119	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	303	ALA	0	-0.009	0.009	23.852	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	304	ARG	1	0.883	0.935	24.192	0.086	0.086	0.000	0.000	0.000	0.000
241	A	305	GLU	-1	-0.836	-0.896	25.917	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	306	CYS	0	-0.033	-0.025	23.240	0.004	0.004	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.040	-0.021	20.992	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	308	HIS	0	0.056	0.021	22.589	0.001	0.001	0.000	0.000	0.000	0.000
245	A	309	ALA	0	0.039	0.035	25.309	0.000	0.000	0.000	0.000	0.000	0.000
246	A	310	LEU	0	-0.053	-0.025	19.444	0.004	0.004	0.000	0.000	0.000	0.000
247	A	311	GLN	0	0.004	0.007	19.965	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	312	ALA	0	-0.015	0.006	22.911	0.001	0.001	0.000	0.000	0.000	0.000
249	A	313	GLU	-1	-0.915	-0.958	22.468	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	314	ASP	-1	-0.837	-0.905	21.636	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	315	ALA	0	0.043	0.015	19.444	0.000	0.000	0.000	0.000	0.000	0.000
252	A	316	HIS	0	-0.015	-0.016	21.456	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	317	GLN	0	0.003	-0.020	23.012	0.005	0.005	0.000	0.000	0.000	0.000
254	A	318	ALA	0	0.021	0.018	24.105	0.000	0.000	0.000	0.000	0.000	0.000
255	A	319	LEU	0	-0.031	-0.015	21.592	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	320	LEU	0	0.003	-0.002	25.044	0.003	0.003	0.000	0.000	0.000	0.000
257	A	321	GLU	-1	-0.848	-0.909	27.850	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.068	-0.043	27.393	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	323	MET	0	-0.013	-0.020	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	324	GLN	0	0.006	0.008	29.888	0.001	0.001	0.000	0.000	0.000	0.000
261	A	325	ASN	0	-0.008	-0.012	33.062	0.002	0.002	0.000	0.000	0.000	0.000
262	A	326	LYS	1	0.863	0.927	31.150	0.048	0.048	0.000	0.000	0.000	0.000
263	A	327	PHE	0	-0.041	-0.021	31.250	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	328	ILE	0	0.009	0.002	33.375	0.001	0.001	0.000	0.000	0.000	0.000
265	A	329	SER	0	-0.026	-0.011	35.712	0.002	0.002	0.000	0.000	0.000	0.000
266	A	330	SER	0	-0.020	0.004	35.827	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	331	PRO	0	0.052	0.006	37.828	0.002	0.002	0.000	0.000	0.000	0.000
268	A	332	PHE	0	-0.055	-0.028	37.828	0.001	0.001	0.000	0.000	0.000	0.000
269	A	333	LEU	0	-0.049	-0.020	35.579	0.000	0.000	0.000	0.000	0.000	0.000
270	A	334	ALA	0	0.014	0.020	40.100	0.002	0.002	0.000	0.000	0.000	0.000
271	A	335	SER	0	-0.064	-0.033	43.013	0.001	0.001	0.000	0.000	0.000	0.000
272	A	336	GLU	-1	-0.908	-0.932	39.891	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	337	ASP	-1	-0.942	-0.955	42.714	0.001	0.001	0.000	0.000	0.000	0.000
274	A	338	GLY	0	0.002	0.005	39.476	0.002	0.002	0.000	0.000	0.000	0.000
275	A	339	VAL	0	-0.031	-0.007	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	340	LEU	0	-0.015	0.000	33.639	0.003	0.003	0.000	0.000	0.000	0.000
277	A	341	GLY	0	0.031	-0.004	30.185	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	342	GLY	0	0.007	-0.004	26.495	0.006	0.006	0.000	0.000	0.000	0.000
279	A	343	VAL	0	-0.027	-0.015	22.672	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	344	ILE	0	-0.049	-0.010	17.418	0.015	0.015	0.000	0.000	0.000	0.000
281	A	345	VAL	0	0.015	-0.005	17.572	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	346	LEU	0	-0.024	-0.017	10.449	0.024	0.024	0.000	0.000	0.000	0.000
283	A	347	ARG	1	0.768	0.855	13.965	0.080	0.080	0.000	0.000	0.000	0.000
284	A	348	SER	0	-0.015	-0.004	9.527	0.027	0.027	0.000	0.000	0.000	0.000
285	A	349	CYS	0	0.064	0.041	12.145	0.020	0.020	0.000	0.000	0.000	0.000
286	A	350	ARG	1	0.906	0.951	9.725	0.562	0.562	0.000	0.000	0.000	0.000
287	A	351	CYS	0	0.000	0.027	11.712	0.058	0.058	0.000	0.000	0.000	0.000
288	A	363	THR	0	0.025	0.023	7.586	0.042	0.042	0.000	0.000	0.000	0.000
289	A	364	LEU	0	-0.050	-0.026	5.484	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	365	LEU	0	-0.014	-0.008	7.975	0.092	0.092	0.000	0.000	0.000	0.000
291	A	366	VAL	0	-0.013	-0.020	7.577	-0.067	-0.067	0.000	0.000	0.000	0.000
292	A	367	GLU	-1	-0.810	-0.887	10.502	0.010	0.010	0.000	0.000	0.000	0.000
293	A	368	PHE	0	-0.043	-0.024	11.815	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	369	LEU	0	0.031	0.013	14.657	0.030	0.030	0.000	0.000	0.000	0.000
295	A	370	TRP	0	-0.049	-0.037	16.583	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	371	SER	0	-0.003	-0.006	20.960	0.005	0.005	0.000	0.000	0.000	0.000
297	A	372	HIS	1	0.840	0.894	24.645	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	373	THR	0	0.025	0.003	27.743	0.003	0.003	0.000	0.000	0.000	0.000
299	A	374	THR	0	-0.044	-0.014	29.668	0.000	0.000	0.000	0.000	0.000	0.000
300	A	375	GLU	-1	-0.827	-0.922	31.381	0.028	0.028	0.000	0.000	0.000	0.000
301	A	376	SER	0	-0.060	-0.061	28.722	0.005	0.005	0.000	0.000	0.000	0.000
302	A	377	MET	0	-0.039	0.002	22.433	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	378	CYS	0	-0.068	-0.014	22.477	0.015	0.015	0.000	0.000	0.000	0.000
304	A	379	VAL	0	0.036	0.020	18.732	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	380	GLY	0	0.014	-0.005	17.045	0.023	0.023	0.000	0.000	0.000	0.000
306	A	381	TYR	0	0.023	0.024	12.187	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	382	MET	0	-0.056	-0.022	9.257	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	383	SER	0	0.077	0.041	5.516	0.029	0.029	0.000	0.000	0.000	0.000
309	A	384	ALA	0	-0.004	-0.020	3.104	-0.887	-0.198	0.288	-0.406	-0.571	0.004
310	A	385	GLN	0	-0.010	-0.032	2.530	-3.158	-0.725	1.806	-1.975	-2.264	-0.016
311	A	386	ASP	-1	-0.857	-0.891	5.247	-0.116	-0.097	-0.001	-0.003	-0.015	0.000
312	A	387	GLY	0	0.059	0.034	8.524	-0.201	-0.201	0.000	0.000	0.000	0.000
313	A	388	LYS	1	0.906	0.950	10.074	-0.575	-0.575	0.000	0.000	0.000	0.000
314	A	389	ALA	0	0.005	0.002	12.680	0.001	0.001	0.000	0.000	0.000	0.000
315	A	390	LYS	1	0.772	0.884	11.901	-0.635	-0.635	0.000	0.000	0.000	0.000
316	A	391	THR	0	-0.012	-0.020	16.173	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	392	HIS	0	-0.089	-0.067	19.140	0.013	0.013	0.000	0.000	0.000	0.000
318	A	393	ILE	0	-0.030	-0.011	21.896	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	394	SER	0	-0.011	0.004	23.763	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	395	ARG	1	0.817	0.863	25.632	-0.064	-0.064	0.000	0.000	0.000	0.000
321	A	396	LEU	0	-0.005	0.024	29.397	0.001	0.001	0.000	0.000	0.000	0.000
322	A	397	PRO	0	0.008	0.007	31.047	0.003	0.003	0.000	0.000	0.000	0.000
323	A	398	PRO	0	0.027	-0.007	33.292	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	399	GLY	0	-0.014	0.003	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	400	ALA	0	-0.042	-0.009	34.999	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	401	VAL	0	0.044	0.020	36.989	0.001	0.001	0.000	0.000	0.000	0.000
327	A	402	ALA	0	0.024	0.004	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	403	GLY	0	-0.037	-0.013	35.142	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	404	GLN	0	0.030	0.007	36.672	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	405	SER	0	-0.060	-0.023	34.548	0.001	0.001	0.000	0.000	0.000	0.000
331	A	406	VAL	0	0.009	-0.009	28.556	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	407	ALA	0	-0.001	0.017	27.664	0.003	0.003	0.000	0.000	0.000	0.000
333	A	408	ILE	0	-0.006	-0.008	23.387	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	409	GLU	-1	-0.770	-0.837	21.573	0.081	0.081	0.000	0.000	0.000	0.000
335	A	410	GLY	0	0.036	0.002	18.092	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	411	GLY	0	-0.021	0.001	15.489	0.022	0.022	0.000	0.000	0.000	0.000
337	A	412	VAL	0	0.009	0.011	12.899	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	413	CYS	0	-0.041	-0.017	6.654	0.162	0.162	0.000	0.000	0.000	0.000
339	A	414	ARG	1	0.892	0.946	7.961	-0.136	-0.136	0.000	0.000	0.000	0.000
340	A	415	LEU	0	-0.022	-0.005	2.897	-0.261	0.188	0.135	-0.215	-0.370	0.000
341	A	416	GLU	-1	-0.877	-0.929	3.289	-0.785	-0.122	0.039	-0.304	-0.399	-0.001

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