FMO DATABASE

FMODB ID: N18NQ

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	OptAll
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	-5008508.793938
FMO2-HF: Nuclear repulsion	4880336.881616
FMO2-HF: Total energy	-128171.912322
FMO2-MP2: Total energy	-128535.91145

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.
-6.786	-0.674	3.384	-4.13	-5.364	-0.004

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 : 0.033 / 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	-0.018	-0.016	3.856	1.744	2.749	-0.014	-0.589	-0.402	0.002
4	A	44	VAL	0	-0.014	0.004	7.072	-0.249	-0.249	0.000	0.000	0.000	0.000
5	A	45	LEU	0	0.002	0.002	10.798	0.121	0.121	0.000	0.000	0.000	0.000
6	A	46	VAL	0	-0.023	-0.020	14.213	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	47	HIS	0	0.009	0.010	17.525	0.030	0.030	0.000	0.000	0.000	0.000
8	A	48	ALA	0	0.040	0.005	21.282	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	49	GLY	0	0.068	0.041	24.606	0.002	0.002	0.000	0.000	0.000	0.000
10	A	50	ALA	0	-0.001	-0.006	26.530	0.010	0.010	0.000	0.000	0.000	0.000
11	A	51	GLY	0	0.045	-0.004	28.486	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	52	TYR	0	0.019	0.017	32.027	0.002	0.002	0.000	0.000	0.000	0.000
13	A	53	HIS	0	0.012	0.033	28.013	0.002	0.002	0.000	0.000	0.000	0.000
14	A	54	SER	0	0.038	0.021	31.500	0.007	0.007	0.000	0.000	0.000	0.000
15	A	55	GLU	-1	-0.719	-0.865	31.839	0.082	0.082	0.000	0.000	0.000	0.000
16	A	56	SER	0	-0.086	-0.042	32.585	0.003	0.003	0.000	0.000	0.000	0.000
17	A	57	LYS	1	0.934	0.961	32.272	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	58	ALA	0	0.040	0.037	28.553	0.003	0.003	0.000	0.000	0.000	0.000
19	A	59	LYS	1	0.860	0.923	27.193	-0.108	-0.108	0.000	0.000	0.000	0.000
20	A	60	GLU	-1	-0.868	-0.934	27.104	0.109	0.109	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.022	-0.032	26.137	0.007	0.007	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.966	0.966	22.771	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	63	HIS	0	-0.022	0.014	21.797	0.038	0.038	0.000	0.000	0.000	0.000
24	A	64	VAL	0	0.080	0.033	21.707	0.016	0.016	0.000	0.000	0.000	0.000
25	A	65	CYS	0	0.019	0.025	19.541	0.000	0.000	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.891	0.943	17.412	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	67	ARG	1	0.848	0.916	16.444	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.030	0.021	16.532	0.009	0.009	0.000	0.000	0.000	0.000
29	A	69	CYS	0	-0.046	-0.013	13.192	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	70	GLN	0	0.002	-0.015	12.131	0.004	0.004	0.000	0.000	0.000	0.000
31	A	71	LYS	1	0.826	0.901	12.078	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	72	ALA	0	0.008	0.016	11.272	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	73	ILE	0	0.012	-0.005	7.063	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.825	-0.898	7.899	0.150	0.150	0.000	0.000	0.000	0.000
35	A	75	LYS	1	0.835	0.907	9.999	0.103	0.103	0.000	0.000	0.000	0.000
36	A	76	LEU	0	-0.009	-0.003	5.601	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	77	GLN	0	-0.048	-0.028	4.766	-1.047	-0.961	-0.001	-0.005	-0.080	0.000
38	A	78	ALA	0	-0.044	-0.009	6.246	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	79	GLY	0	-0.003	0.006	7.715	0.011	0.011	0.000	0.000	0.000	0.000
40	A	80	ALA	0	-0.060	-0.027	8.709	0.043	0.043	0.000	0.000	0.000	0.000
41	A	81	LEU	0	0.029	0.007	10.133	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	82	ALA	0	0.077	0.031	10.694	0.057	0.057	0.000	0.000	0.000	0.000
43	A	83	THR	0	0.046	0.013	11.895	0.064	0.064	0.000	0.000	0.000	0.000
44	A	84	ASP	-1	-0.788	-0.871	14.349	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	85	ALA	0	-0.001	0.004	11.057	0.061	0.061	0.000	0.000	0.000	0.000
46	A	86	VAL	0	-0.009	-0.004	13.063	0.079	0.079	0.000	0.000	0.000	0.000
47	A	87	THR	0	0.003	-0.021	15.512	0.049	0.049	0.000	0.000	0.000	0.000
48	A	88	ALA	0	-0.033	-0.016	14.904	0.028	0.028	0.000	0.000	0.000	0.000
49	A	89	ALA	0	-0.018	-0.003	15.186	0.034	0.034	0.000	0.000	0.000	0.000
50	A	90	LEU	0	-0.008	-0.012	17.085	0.021	0.021	0.000	0.000	0.000	0.000
51	A	91	VAL	0	-0.004	0.007	20.314	0.010	0.010	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.846	-0.909	19.166	0.100	0.100	0.000	0.000	0.000	0.000
53	A	93	LEU	0	-0.016	-0.019	19.874	0.011	0.011	0.000	0.000	0.000	0.000
54	A	94	GLU	-1	-0.768	-0.854	23.123	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	95	ASP	-1	-0.763	-0.858	24.962	0.007	0.007	0.000	0.000	0.000	0.000
56	A	96	SER	0	-0.023	0.003	25.920	0.005	0.005	0.000	0.000	0.000	0.000
57	A	97	PRO	0	-0.007	-0.001	27.658	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	98	PHE	0	-0.117	-0.070	29.167	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	99	THR	0	0.017	0.005	26.146	0.004	0.004	0.000	0.000	0.000	0.000
60	A	100	ASN	0	-0.049	-0.027	29.545	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	101	ALA	0	0.017	-0.006	27.527	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	102	GLY	0	0.075	0.040	28.789	0.004	0.004	0.000	0.000	0.000	0.000
63	A	103	MET	0	-0.026	-0.006	29.613	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	104	GLY	0	0.026	0.015	31.203	0.005	0.005	0.000	0.000	0.000	0.000
65	A	105	SER	0	-0.098	-0.039	32.406	0.000	0.000	0.000	0.000	0.000	0.000
66	A	106	ASN	0	-0.062	-0.038	33.795	0.001	0.001	0.000	0.000	0.000	0.000
67	A	107	LEU	0	-0.031	-0.009	36.968	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	108	ASN	0	0.051	0.008	40.205	0.003	0.003	0.000	0.000	0.000	0.000
69	A	109	LEU	0	-0.032	-0.031	41.759	0.002	0.002	0.000	0.000	0.000	0.000
70	A	110	LEU	0	0.006	-0.005	44.980	0.001	0.001	0.000	0.000	0.000	0.000
71	A	111	GLY	0	-0.056	-0.014	44.140	0.001	0.001	0.000	0.000	0.000	0.000
72	A	112	GLU	-1	-0.948	-0.978	41.705	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	113	ILE	0	-0.024	-0.013	35.006	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.781	-0.885	36.675	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	115	CYS	0	-0.024	-0.005	30.898	0.001	0.001	0.000	0.000	0.000	0.000
76	A	116	ASP	-1	-0.815	-0.907	31.196	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	117	ALA	0	-0.037	-0.025	25.981	0.004	0.004	0.000	0.000	0.000	0.000
78	A	118	SER	0	-0.028	-0.025	25.153	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	119	ILE	0	-0.034	-0.016	18.233	0.002	0.002	0.000	0.000	0.000	0.000
80	A	120	MET	0	-0.040	0.023	19.820	0.013	0.013	0.000	0.000	0.000	0.000
81	A	121	ASP	-1	-0.814	-0.891	16.299	-0.353	-0.353	0.000	0.000	0.000	0.000
82	A	122	GLY	0	0.027	0.027	16.070	0.027	0.027	0.000	0.000	0.000	0.000
83	A	123	LYS	1	0.798	0.878	12.471	0.574	0.574	0.000	0.000	0.000	0.000
84	A	124	SER	0	-0.102	-0.086	16.381	0.036	0.036	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.035	0.013	19.738	0.026	0.026	0.000	0.000	0.000	0.000
86	A	126	ASN	0	-0.037	-0.014	21.286	0.033	0.033	0.000	0.000	0.000	0.000
87	A	127	PHE	0	0.051	-0.006	21.887	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	128	GLY	0	-0.006	0.012	24.285	0.002	0.002	0.000	0.000	0.000	0.000
89	A	129	ALA	0	-0.009	-0.014	25.388	0.001	0.001	0.000	0.000	0.000	0.000
90	A	130	VAL	0	-0.012	-0.010	28.009	0.001	0.001	0.000	0.000	0.000	0.000
91	A	131	GLY	0	0.048	0.016	30.798	0.002	0.002	0.000	0.000	0.000	0.000
92	A	132	ALA	0	-0.002	-0.009	33.602	0.000	0.000	0.000	0.000	0.000	0.000
93	A	133	LEU	0	-0.019	-0.001	31.230	0.000	0.000	0.000	0.000	0.000	0.000
94	A	134	SER	0	0.038	0.025	34.592	0.002	0.002	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.026	-0.001	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	136	ILE	0	-0.009	-0.003	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.814	0.881	26.707	0.004	0.004	0.000	0.000	0.000	0.000
98	A	138	ASN	0	-0.043	-0.034	25.095	0.005	0.005	0.000	0.000	0.000	0.000
99	A	139	PRO	0	0.036	0.020	26.612	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	140	VAL	0	0.034	0.017	21.135	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	141	SER	0	-0.019	-0.017	23.387	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	142	VAL	0	-0.014	-0.014	24.409	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	143	ALA	0	-0.008	0.019	24.471	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	144	ASN	0	0.059	0.010	19.110	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	145	ARG	1	0.813	0.902	22.591	0.087	0.087	0.000	0.000	0.000	0.000
106	A	146	LEU	0	-0.005	-0.005	25.099	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	147	LEU	0	0.005	0.023	20.539	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	148	CYS	0	-0.035	-0.029	21.365	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.800	-0.887	23.479	-0.111	-0.111	0.000	0.000	0.000	0.000
110	A	150	GLY	0	0.039	0.016	26.840	0.003	0.003	0.000	0.000	0.000	0.000
111	A	151	GLN	0	0.017	0.005	20.126	0.018	0.018	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.856	0.911	24.554	0.122	0.122	0.000	0.000	0.000	0.000
113	A	153	GLY	0	0.009	-0.001	27.066	0.005	0.005	0.000	0.000	0.000	0.000
114	A	154	LYS	1	0.857	0.942	22.979	0.183	0.183	0.000	0.000	0.000	0.000
115	A	155	LEU	0	-0.046	-0.007	24.408	0.000	0.000	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.011	-0.012	28.607	0.008	0.008	0.000	0.000	0.000	0.000
117	A	157	ALA	0	-0.013	0.016	31.407	0.007	0.007	0.000	0.000	0.000	0.000
118	A	158	GLY	0	-0.015	-0.005	33.080	0.003	0.003	0.000	0.000	0.000	0.000
119	A	159	ARG	1	0.925	0.959	34.765	0.058	0.058	0.000	0.000	0.000	0.000
120	A	160	ILE	0	0.040	0.011	30.121	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	161	PRO	0	-0.011	0.002	30.123	0.006	0.006	0.000	0.000	0.000	0.000
122	A	162	PRO	0	-0.010	-0.011	31.482	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	163	CYS	0	0.029	0.030	28.227	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	164	PHE	0	0.000	-0.007	29.023	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	165	LEU	0	-0.014	0.002	31.697	0.003	0.003	0.000	0.000	0.000	0.000
126	A	166	VAL	0	0.025	0.001	33.758	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.035	0.031	36.377	0.000	0.000	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.784	-0.879	37.503	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	169	GLY	0	0.004	0.011	38.623	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	ALA	0	0.001	-0.009	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	171	TYR	0	-0.019	-0.006	34.062	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	172	ARG	1	0.838	0.897	35.594	0.030	0.030	0.000	0.000	0.000	0.000
133	A	173	TRP	0	0.055	0.037	28.674	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	174	ALA	0	0.019	0.001	31.252	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	175	VAL	0	0.016	0.011	31.865	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	176	ASP	-1	-0.911	-0.951	34.195	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	177	HIS	1	0.780	0.882	29.777	0.069	0.069	0.000	0.000	0.000	0.000
138	A	178	GLY	0	-0.017	0.002	29.801	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	179	ILE	0	-0.053	-0.020	27.481	0.000	0.000	0.000	0.000	0.000	0.000
140	A	180	PRO	0	0.003	-0.007	28.225	0.004	0.004	0.000	0.000	0.000	0.000
141	A	181	SER	0	0.041	0.028	31.154	0.001	0.001	0.000	0.000	0.000	0.000
142	A	182	CYS	0	-0.076	-0.046	33.051	0.004	0.004	0.000	0.000	0.000	0.000
143	A	183	PRO	0	0.047	0.027	35.097	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	PRO	0	0.110	0.044	37.718	0.002	0.002	0.000	0.000	0.000	0.000
145	A	185	ASN	0	-0.055	-0.025	39.227	0.000	0.000	0.000	0.000	0.000	0.000
146	A	186	ILE	0	-0.023	-0.014	34.041	0.002	0.002	0.000	0.000	0.000	0.000
147	A	187	MET	0	0.016	0.031	31.736	0.003	0.003	0.000	0.000	0.000	0.000
148	A	188	THR	0	-0.012	0.004	35.267	0.002	0.002	0.000	0.000	0.000	0.000
149	A	189	THR	0	0.057	0.041	34.597	0.002	0.002	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.948	0.968	37.925	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	191	PHE	0	0.022	-0.006	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	192	SER	0	0.081	0.042	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	193	LEU	0	0.102	0.047	39.317	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	194	ALA	0	-0.030	-0.013	42.609	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	195	ALA	0	-0.045	-0.016	40.781	0.000	0.000	0.000	0.000	0.000	0.000
156	A	196	PHE	0	0.055	0.043	42.705	0.000	0.000	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.932	0.956	44.133	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	198	ARG	1	0.875	0.929	42.220	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	199	ASN	0	0.018	0.005	42.224	0.001	0.001	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.889	0.930	46.511	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	201	ARG	1	0.923	0.970	49.132	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	202	LYS	1	0.895	0.934	45.135	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	203	LEU	0	0.012	0.019	46.904	0.000	0.000	0.000	0.000	0.000	0.000
164	A	204	GLU	-1	-0.838	-0.900	51.072	0.001	0.001	0.000	0.000	0.000	0.000
165	A	205	LEU	0	-0.064	-0.013	53.833	0.000	0.000	0.000	0.000	0.000	0.000
166	A	230	GLY	0	-0.015	-0.022	34.271	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	231	THR	0	-0.024	-0.024	34.604	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	232	LEU	0	0.057	0.033	31.760	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	233	ASP	-1	-0.848	-0.876	29.345	0.032	0.032	0.000	0.000	0.000	0.000
170	A	234	THR	0	-0.036	-0.029	27.764	0.000	0.000	0.000	0.000	0.000	0.000
171	A	235	VAL	0	0.009	-0.008	23.282	0.008	0.008	0.000	0.000	0.000	0.000
172	A	236	GLY	0	0.028	0.007	21.271	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	237	ALA	0	-0.037	-0.017	15.829	0.026	0.026	0.000	0.000	0.000	0.000
174	A	238	VAL	0	0.004	0.007	14.238	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	239	VAL	0	-0.014	-0.010	9.128	0.059	0.059	0.000	0.000	0.000	0.000
176	A	240	VAL	0	0.004	0.001	6.886	0.069	0.069	0.000	0.000	0.000	0.000
177	A	241	ASP	-1	-0.759	-0.864	5.811	-1.450	-1.450	0.000	0.000	0.000	0.000
178	A	242	HIS	0	0.049	0.010	2.409	-0.451	-0.131	0.803	-0.473	-0.649	0.000
179	A	243	GLU	-1	-0.787	-0.845	3.764	-0.026	0.134	0.008	0.000	-0.168	0.000
180	A	244	GLY	0	-0.011	-0.001	7.503	0.293	0.293	0.000	0.000	0.000	0.000
181	A	245	ASN	0	-0.124	-0.080	9.050	0.314	0.314	0.000	0.000	0.000	0.000
182	A	246	VAL	0	0.010	0.006	10.304	-0.128	-0.128	0.000	0.000	0.000	0.000
183	A	247	ALA	0	-0.013	-0.007	12.854	0.028	0.028	0.000	0.000	0.000	0.000
184	A	248	ALA	0	0.006	0.007	14.919	0.017	0.017	0.000	0.000	0.000	0.000
185	A	249	ALA	0	0.029	0.009	17.623	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	250	VAL	0	-0.039	0.009	20.213	0.017	0.017	0.000	0.000	0.000	0.000
187	A	251	SER	0	-0.014	-0.040	23.315	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	252	SER	0	0.029	0.012	26.121	0.011	0.011	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.074	0.045	29.618	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	254	GLY	0	-0.003	0.017	32.823	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	255	LEU	0	0.008	-0.002	34.712	0.004	0.004	0.000	0.000	0.000	0.000
192	A	256	ALA	0	0.007	-0.009	37.567	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	257	LEU	0	-0.050	-0.016	39.212	0.000	0.000	0.000	0.000	0.000	0.000
194	A	258	LYS	1	0.797	0.913	35.782	0.015	0.015	0.000	0.000	0.000	0.000
195	A	259	HIS	0	0.009	-0.011	41.809	0.001	0.001	0.000	0.000	0.000	0.000
196	A	260	PRO	0	0.029	0.008	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	261	GLY	0	0.010	0.009	40.547	0.000	0.000	0.000	0.000	0.000	0.000
198	A	262	ARG	1	0.807	0.891	39.046	0.010	0.010	0.000	0.000	0.000	0.000
199	A	263	VAL	0	-0.009	-0.007	33.893	0.001	0.001	0.000	0.000	0.000	0.000
200	A	264	GLY	0	-0.010	0.000	33.742	0.002	0.002	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.019	-0.023	27.614	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	266	ALA	0	-0.024	0.003	27.631	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	267	ALA	0	0.017	0.024	27.408	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	268	LEU	0	-0.009	-0.004	29.790	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	269	TYR	0	0.035	0.012	25.277	0.004	0.004	0.000	0.000	0.000	0.000
206	A	270	GLY	0	0.041	0.018	26.290	0.005	0.005	0.000	0.000	0.000	0.000
207	A	271	CYS	0	-0.049	-0.008	27.299	0.006	0.006	0.000	0.000	0.000	0.000
208	A	272	GLY	0	-0.014	0.005	26.618	0.006	0.006	0.000	0.000	0.000	0.000
209	A	273	CYS	0	-0.083	-0.043	21.238	0.000	0.000	0.000	0.000	0.000	0.000
210	A	274	TRP	0	0.034	-0.027	21.302	0.007	0.007	0.000	0.000	0.000	0.000
211	A	275	ALA	0	-0.016	-0.029	16.922	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	276	GLU	-1	-0.846	-0.908	17.997	-0.135	-0.135	0.000	0.000	0.000	0.000
213	A	277	ASN	0	0.045	-0.003	13.665	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	278	THR	0	-0.039	-0.013	15.532	0.019	0.019	0.000	0.000	0.000	0.000
215	A	279	GLY	0	-0.013	-0.016	17.306	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	280	ALA	0	-0.051	-0.029	20.754	0.011	0.011	0.000	0.000	0.000	0.000
217	A	281	HIS	0	0.003	0.007	24.222	0.009	0.009	0.000	0.000	0.000	0.000
218	A	282	ASN	0	-0.024	-0.010	19.381	0.025	0.025	0.000	0.000	0.000	0.000
219	A	283	PRO	0	0.061	0.026	19.957	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	284	TYR	0	0.010	0.018	15.813	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	285	SER	0	0.026	0.010	12.856	0.026	0.026	0.000	0.000	0.000	0.000
222	A	286	THR	0	-0.018	0.001	14.477	0.014	0.014	0.000	0.000	0.000	0.000
223	A	287	ALA	0	-0.005	-0.002	14.805	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	288	VAL	0	-0.023	-0.004	16.837	0.025	0.025	0.000	0.000	0.000	0.000
225	A	289	SER	0	-0.014	-0.029	19.665	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	290	THR	0	0.030	0.012	21.444	0.016	0.016	0.000	0.000	0.000	0.000
227	A	291	SER	0	-0.028	-0.012	24.822	0.005	0.005	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.056	0.012	27.331	0.001	0.001	0.000	0.000	0.000	0.000
229	A	293	CYS	0	-0.043	-0.008	30.996	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	294	GLY	0	0.017	0.005	32.553	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	295	GLU	-1	-0.755	-0.865	33.623	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	296	HIS	0	0.025	-0.006	34.300	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	297	LEU	0	0.004	0.018	28.703	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	298	VAL	0	-0.011	-0.017	31.486	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	299	ARG	1	0.817	0.894	33.597	0.014	0.014	0.000	0.000	0.000	0.000
236	A	300	THR	0	0.007	-0.009	32.299	0.000	0.000	0.000	0.000	0.000	0.000
237	A	301	ILE	0	-0.030	-0.012	29.265	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	302	LEU	0	0.055	0.031	26.847	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	303	ALA	0	-0.012	0.003	23.432	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	304	ARG	1	0.869	0.924	23.604	0.071	0.071	0.000	0.000	0.000	0.000
241	A	305	GLU	-1	-0.831	-0.898	25.251	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	306	CYS	0	-0.037	-0.017	22.752	0.005	0.005	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.038	-0.020	20.313	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	308	HIS	0	0.084	0.037	21.902	0.000	0.000	0.000	0.000	0.000	0.000
245	A	309	ALA	0	0.035	0.028	24.662	0.001	0.001	0.000	0.000	0.000	0.000
246	A	310	LEU	0	-0.068	-0.032	19.257	0.005	0.005	0.000	0.000	0.000	0.000
247	A	311	GLN	0	-0.002	0.011	19.230	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	312	ALA	0	-0.011	0.008	22.441	0.001	0.001	0.000	0.000	0.000	0.000
249	A	313	GLU	-1	-0.930	-0.963	22.207	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	314	ASP	-1	-0.832	-0.908	21.295	0.020	0.020	0.000	0.000	0.000	0.000
251	A	315	ALA	0	0.044	0.008	19.087	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	316	HIS	0	-0.036	-0.023	21.108	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	317	GLN	0	0.007	-0.019	22.937	0.003	0.003	0.000	0.000	0.000	0.000
254	A	318	ALA	0	0.025	0.024	23.927	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	319	LEU	0	-0.008	0.003	21.495	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	320	LEU	0	0.004	-0.001	24.890	0.001	0.001	0.000	0.000	0.000	0.000
257	A	321	GLU	-1	-0.855	-0.914	27.812	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.056	-0.044	27.019	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	323	MET	0	-0.032	-0.026	27.087	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	324	GLN	0	0.021	0.009	29.852	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	325	ASN	0	-0.022	-0.012	32.714	0.001	0.001	0.000	0.000	0.000	0.000
262	A	326	LYS	1	0.865	0.931	30.665	0.027	0.027	0.000	0.000	0.000	0.000
263	A	327	PHE	0	-0.031	-0.010	31.050	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	328	ILE	0	0.024	0.001	33.171	0.000	0.000	0.000	0.000	0.000	0.000
265	A	329	SER	0	-0.036	-0.022	35.733	0.000	0.000	0.000	0.000	0.000	0.000
266	A	330	SER	0	-0.027	-0.004	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	331	PRO	0	0.040	0.001	37.652	0.001	0.001	0.000	0.000	0.000	0.000
268	A	332	PHE	0	-0.054	-0.024	37.223	0.000	0.000	0.000	0.000	0.000	0.000
269	A	333	LEU	0	-0.041	-0.016	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	334	ALA	0	0.042	0.036	40.220	0.002	0.002	0.000	0.000	0.000	0.000
271	A	335	SER	0	-0.105	-0.063	43.108	0.000	0.000	0.000	0.000	0.000	0.000
272	A	336	GLU	-1	-0.883	-0.910	39.778	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	337	ASP	-1	-0.943	-0.961	42.611	0.010	0.010	0.000	0.000	0.000	0.000
274	A	338	GLY	0	0.005	0.003	39.535	0.002	0.002	0.000	0.000	0.000	0.000
275	A	339	VAL	0	-0.037	-0.015	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	340	LEU	0	-0.011	0.019	34.000	0.004	0.004	0.000	0.000	0.000	0.000
277	A	341	GLY	0	0.016	-0.019	30.467	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	342	GLY	0	0.005	-0.005	26.744	0.006	0.006	0.000	0.000	0.000	0.000
279	A	343	VAL	0	-0.015	0.007	22.847	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	344	ILE	0	-0.066	-0.018	17.632	0.016	0.016	0.000	0.000	0.000	0.000
281	A	345	VAL	0	0.036	0.011	17.654	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	346	LEU	0	-0.040	-0.014	10.375	0.034	0.034	0.000	0.000	0.000	0.000
283	A	347	ARG	1	0.771	0.838	13.653	0.020	0.020	0.000	0.000	0.000	0.000
284	A	348	SER	0	-0.004	-0.001	9.306	0.036	0.036	0.000	0.000	0.000	0.000
285	A	349	CYS	0	0.057	0.029	11.655	0.008	0.008	0.000	0.000	0.000	0.000
286	A	350	ARG	1	0.890	0.940	9.363	0.523	0.523	0.000	0.000	0.000	0.000
287	A	351	CYS	0	-0.012	0.014	11.381	0.060	0.060	0.000	0.000	0.000	0.000
288	A	363	THR	0	0.027	0.020	7.424	0.041	0.041	0.000	0.000	0.000	0.000
289	A	364	LEU	0	-0.048	-0.021	5.644	-0.039	-0.039	0.000	0.000	0.000	0.000
290	A	365	LEU	0	-0.009	-0.003	7.719	0.139	0.139	0.000	0.000	0.000	0.000
291	A	366	VAL	0	-0.013	-0.015	7.164	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	367	GLU	-1	-0.803	-0.872	10.205	0.069	0.069	0.000	0.000	0.000	0.000
293	A	368	PHE	0	-0.035	-0.017	11.686	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	369	LEU	0	0.036	0.015	14.494	0.026	0.026	0.000	0.000	0.000	0.000
295	A	370	TRP	0	-0.048	-0.040	16.736	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	371	SER	0	-0.016	-0.017	20.953	0.004	0.004	0.000	0.000	0.000	0.000
297	A	372	HIS	1	0.835	0.890	24.676	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	373	THR	0	0.027	-0.009	27.961	0.003	0.003	0.000	0.000	0.000	0.000
299	A	374	THR	0	-0.045	-0.005	30.313	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	375	GLU	-1	-0.832	-0.925	31.702	0.040	0.040	0.000	0.000	0.000	0.000
301	A	376	SER	0	-0.064	-0.056	29.036	0.005	0.005	0.000	0.000	0.000	0.000
302	A	377	MET	0	-0.034	0.006	22.672	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	378	CYS	0	-0.057	-0.003	23.189	0.015	0.015	0.000	0.000	0.000	0.000
304	A	379	VAL	0	0.030	0.012	19.269	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	380	GLY	0	0.002	-0.012	17.519	0.018	0.018	0.000	0.000	0.000	0.000
306	A	381	TYR	0	0.029	0.016	12.770	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	382	MET	0	-0.056	-0.007	9.570	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	383	SER	0	0.096	0.051	5.384	0.254	0.254	0.000	0.000	0.000	0.000
309	A	384	ALA	0	-0.005	-0.013	3.096	-1.413	-0.657	0.267	-0.458	-0.566	0.005
310	A	385	GLN	0	0.004	-0.026	2.648	-2.294	-0.369	1.564	-1.542	-1.947	-0.005
311	A	386	ASP	-1	-0.846	-0.890	5.138	-0.262	-0.225	-0.001	-0.005	-0.030	0.000
312	A	387	GLY	0	0.031	0.020	8.474	-0.304	-0.304	0.000	0.000	0.000	0.000
313	A	388	LYS	1	0.910	0.945	10.056	-0.626	-0.626	0.000	0.000	0.000	0.000
314	A	389	ALA	0	0.001	-0.003	13.328	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	390	LYS	1	0.775	0.887	12.065	-0.726	-0.726	0.000	0.000	0.000	0.000
316	A	391	THR	0	0.005	-0.015	16.515	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	392	HIS	0	-0.069	-0.045	19.560	0.008	0.008	0.000	0.000	0.000	0.000
318	A	393	ILE	0	-0.030	-0.023	22.328	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	394	SER	0	0.004	0.007	24.003	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	395	ARG	1	0.802	0.860	25.883	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	396	LEU	0	-0.002	0.019	29.484	0.002	0.002	0.000	0.000	0.000	0.000
322	A	397	PRO	0	0.001	0.009	31.272	0.003	0.003	0.000	0.000	0.000	0.000
323	A	398	PRO	0	0.009	-0.024	33.402	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	399	GLY	0	0.004	0.012	37.115	0.000	0.000	0.000	0.000	0.000	0.000
325	A	400	ALA	0	-0.044	-0.003	35.196	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	401	VAL	0	0.022	0.002	37.093	0.001	0.001	0.000	0.000	0.000	0.000
327	A	402	ALA	0	0.025	0.016	35.469	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	403	GLY	0	-0.060	-0.025	35.356	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	404	GLN	0	0.050	0.025	36.898	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	405	SER	0	-0.057	-0.032	35.025	0.002	0.002	0.000	0.000	0.000	0.000
331	A	406	VAL	0	0.022	-0.004	28.755	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	407	ALA	0	-0.004	0.013	28.057	0.003	0.003	0.000	0.000	0.000	0.000
333	A	408	ILE	0	-0.008	-0.001	23.481	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	409	GLU	-1	-0.757	-0.824	21.753	0.108	0.108	0.000	0.000	0.000	0.000
335	A	410	GLY	0	0.035	-0.001	18.090	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	411	GLY	0	-0.024	-0.002	15.663	0.015	0.015	0.000	0.000	0.000	0.000
337	A	412	VAL	0	0.010	0.014	12.773	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	413	CYS	0	-0.051	-0.020	6.447	0.179	0.179	0.000	0.000	0.000	0.000
339	A	414	ARG	1	0.910	0.941	7.498	-0.267	-0.267	0.000	0.000	0.000	0.000
340	A	415	LEU	0	-0.044	0.002	2.690	-0.209	0.300	0.334	-0.314	-0.529	0.000
341	A	416	GLU	-1	-0.855	-0.921	2.883	-1.266	0.048	0.424	-0.744	-0.993	-0.006

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