FMO DATABASE

FMODB ID: KGQJ3

Calculation Name: 5AY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AY7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A140

Base Structure: X-ray

Registration Date: 2023-09-23

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5216892.051937
FMO2-HF: Nuclear repulsion	5087686.166987
FMO2-HF: Total energy	-129205.88495
FMO2-MP2: Total energy	-129582.642091

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
-34.823	-34.158	19.745	-10.75	-9.66	0.011

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.028

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	5	LYS	1	0.848	0.935	3.243	3.463	4.859	0.026	-0.636	-0.787	0.001
4	A	6	ASP	-1	-0.894	-0.957	2.355	-10.001	-8.105	2.696	-2.348	-2.244	-0.022
5	A	7	ALA	0	-0.028	-0.012	4.511	1.477	1.635	-0.001	-0.048	-0.108	0.000
6	A	8	TYR	0	-0.013	-0.017	6.205	0.848	0.848	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.927	0.984	8.106	1.448	1.448	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.917	-0.961	9.519	-0.653	-0.653	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.081	-0.046	11.901	0.219	0.219	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.059	0.026	11.901	0.121	0.121	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.878	0.954	10.168	0.464	0.464	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.005	0.006	7.204	0.169	0.169	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.001	-0.024	8.871	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.045	-0.016	10.248	0.080	0.080	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.013	0.014	12.137	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.035	-0.017	13.725	0.041	0.041	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.008	-0.007	16.341	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.015	-0.041	18.478	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.837	0.912	18.661	-0.098	-0.098	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.021	-0.029	14.381	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.001	0.000	14.490	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.016	-0.004	16.456	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.797	-0.881	17.096	0.127	0.127	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.033	0.000	15.587	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.914	-0.949	13.911	0.262	0.262	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.039	-0.014	12.292	0.034	0.034	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.049	0.032	11.256	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.935	0.980	9.262	-0.535	-0.535	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.052	-0.030	7.091	0.031	0.031	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.024	0.012	6.290	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.029	0.016	7.276	-0.281	-0.281	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.800	0.888	2.648	-3.643	-2.997	0.319	-0.302	-0.663	0.000
33	A	35	GLU	-1	-0.759	-0.840	2.369	1.032	2.022	4.021	-2.672	-2.339	-0.022
34	A	36	PHE	0	-0.009	0.007	3.524	-0.858	-1.046	0.002	0.107	0.079	0.000
35	A	37	ASN	0	0.040	0.015	6.864	0.070	0.070	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.034	0.007	9.002	0.187	0.187	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.017	0.019	11.358	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.010	0.017	14.261	0.020	0.020	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.025	0.017	17.246	0.017	0.017	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.851	-0.896	19.018	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.018	-0.037	20.577	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.012	-0.002	23.097	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.004	-0.005	22.468	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.890	0.989	24.432	0.084	0.084	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.003	-0.007	27.980	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.009	-0.001	31.676	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.033	-0.018	28.244	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.023	0.008	28.553	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.754	-0.842	31.183	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.033	0.029	34.482	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.812	0.880	36.809	0.045	0.045	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.899	0.963	39.331	0.057	0.057	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.014	-0.019	39.601	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.877	-0.911	38.661	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.009	-0.017	33.872	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.017	-0.011	30.971	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	TRP	0	0.026	-0.003	29.344	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.835	-0.886	27.868	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.796	-0.898	24.921	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.003	-0.007	23.443	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.771	-0.861	23.166	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.786	0.898	22.163	0.059	0.059	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.004	-0.004	17.595	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.084	0.031	18.606	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.867	-0.908	19.933	-0.212	-0.212	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.016	-0.025	12.374	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	69	CYS	0	-0.053	-0.034	15.571	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.778	0.849	16.410	0.168	0.168	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.045	-0.013	17.877	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.093	-0.054	12.591	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.009	0.006	12.843	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.081	-0.029	10.045	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.878	0.932	13.635	0.452	0.452	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.006	-0.017	15.386	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.799	0.868	16.610	0.306	0.306	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.012	-0.008	19.372	0.016	0.016	0.000	0.000	0.000	0.000
77	A	79	HIS	0	-0.032	-0.052	21.631	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.006	-0.002	23.519	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.064	-0.022	26.733	0.009	0.009	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.022	-0.008	29.991	0.011	0.011	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.061	-0.042	27.895	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.026	0.007	32.302	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.002	0.003	31.307	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.024	-0.026	27.512	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.041	0.012	31.761	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.034	0.029	34.529	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.025	0.001	37.632	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.029	-0.012	37.542	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.052	-0.009	35.885	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.020	0.001	38.613	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	GLN	0	0.009	-0.013	42.793	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.717	-0.859	45.534	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.903	-0.928	46.978	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.809	0.893	48.099	0.029	0.029	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.040	-0.011	47.938	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.124	-0.066	49.013	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.032	-0.015	45.057	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.031	0.005	44.692	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.024	-0.044	47.978	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.885	0.907	45.541	0.055	0.055	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.888	-0.953	45.653	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.813	-0.875	46.137	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.015	0.001	38.992	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.044	-0.069	41.556	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.033	0.024	41.225	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.030	-0.026	40.533	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.019	0.001	36.150	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.795	0.889	36.550	0.085	0.085	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.049	-0.039	37.360	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	HIS	1	0.826	0.903	31.421	0.090	0.090	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.006	-0.002	32.216	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.016	0.009	32.603	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.026	-0.008	33.573	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.021	-0.016	27.393	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.009	0.014	28.472	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.003	-0.002	28.818	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.787	0.900	28.082	0.117	0.117	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.019	-0.050	24.092	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.943	1.002	24.261	0.139	0.139	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.806	-0.853	24.257	-0.245	-0.245	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.030	-0.025	18.789	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.045	-0.028	19.679	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.010	-0.006	15.368	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	CYS	0	-0.046	0.006	19.552	0.009	0.009	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.131	0.062	22.274	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.773	-0.851	22.549	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.009	0.017	25.408	0.012	0.012	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.011	-0.016	29.072	0.012	0.012	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.026	0.017	26.614	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.832	-0.902	27.640	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.048	0.020	30.744	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.011	0.027	33.109	0.006	0.006	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.035	-0.014	34.587	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.749	-0.860	33.219	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.020	-0.053	35.620	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.082	-0.001	37.528	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.056	0.009	39.445	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.041	-0.018	42.146	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.063	0.001	45.640	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.007	0.004	47.028	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.904	0.983	44.925	0.021	0.021	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.022	0.001	43.130	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.757	-0.863	38.924	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.017	0.013	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.825	0.895	32.887	0.054	0.054	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.012	-0.007	38.518	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.009	0.009	38.006	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.081	0.024	39.625	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	MET	0	0.044	0.031	35.755	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.035	-0.005	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.078	-0.058	41.890	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.029	0.010	43.587	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.005	-0.014	42.699	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.003	0.017	43.822	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.797	-0.902	39.168	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.783	-0.829	39.700	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.033	0.011	35.604	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.020	-0.014	34.245	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.016	-0.041	35.757	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.852	0.899	37.273	0.075	0.075	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.009	0.007	33.872	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.012	-0.032	29.713	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.797	-0.874	33.789	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	166	TYR	0	-0.001	-0.013	35.870	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.012	-0.005	30.355	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	HIS	0	0.023	0.012	31.816	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.844	-0.897	32.836	-0.101	-0.101	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.077	-0.039	32.550	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.901	-0.985	26.982	-0.216	-0.216	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.029	0.001	29.634	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.943	-0.960	26.798	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.075	-0.017	24.967	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.015	-0.006	21.476	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.031	-0.029	24.889	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.001	-0.018	21.697	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.065	-0.036	26.282	0.013	0.013	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.009	0.025	23.283	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.724	-0.862	25.716	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.030	-0.021	25.521	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.054	-0.041	26.747	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.747	-0.852	24.071	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.059	0.027	25.431	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.814	-0.859	27.509	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.037	0.022	30.899	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.003	-0.005	33.637	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.789	0.904	30.373	0.053	0.053	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.031	0.005	30.025	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.040	-0.010	31.732	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.825	0.889	35.162	0.039	0.039	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.033	0.002	29.243	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	TYR	0	-0.006	-0.017	32.318	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.059	-0.039	33.548	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.014	0.006	33.642	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.054	0.013	30.705	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.791	0.877	34.068	0.085	0.085	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.822	0.884	36.769	0.064	0.064	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.033	-0.003	32.947	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.883	0.942	30.802	0.147	0.147	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.837	-0.887	36.863	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.064	-0.022	40.019	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.025	-0.014	38.970	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.040	-0.016	34.702	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.006	0.010	32.815	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.021	-0.008	29.525	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.800	-0.892	26.437	-0.198	-0.198	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.005	-0.018	25.073	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.025	-0.004	25.238	0.016	0.016	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.011	0.001	22.320	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.061	-0.025	21.626	0.021	0.021	0.000	0.000	0.000	0.000
210	A	212	GLN	0	0.029	-0.002	20.837	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.023	-0.012	19.028	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	HIS	1	0.823	0.898	19.899	0.072	0.072	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.050	-0.038	20.457	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.051	-0.004	22.354	0.019	0.019	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.006	0.015	22.265	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.009	0.007	24.203	0.006	0.006	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.079	-0.039	25.047	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.003	0.046	24.376	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.008	-0.058	25.585	0.006	0.006	0.000	0.000	0.000	0.000
220	A	222	MET	0	0.033	0.006	21.847	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.764	0.869	24.893	0.017	0.017	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.783	-0.863	28.090	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.049	0.024	21.742	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.786	-0.860	24.667	-0.096	-0.096	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.801	-0.887	25.582	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.031	0.039	26.601	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.020	-0.003	21.332	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.750	0.875	25.553	0.060	0.060	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.007	0.021	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.012	-0.027	25.996	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.024	-0.009	26.383	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.134	-0.059	28.273	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.051	-0.030	30.783	0.007	0.007	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.037	-0.015	26.959	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.908	-0.946	26.552	-0.183	-0.183	0.000	0.000	0.000	0.000
236	A	238	HIS	1	0.845	0.906	21.618	0.272	0.272	0.000	0.000	0.000	0.000
237	A	239	ILE	0	0.000	0.004	21.358	0.024	0.024	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.030	0.025	18.504	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.020	-0.005	16.382	0.044	0.044	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.009	-0.050	16.764	-0.050	-0.050	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.862	-0.932	17.683	-0.127	-0.127	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.016	0.002	13.719	0.043	0.043	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.800	-0.892	16.077	0.028	0.028	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.069	-0.033	17.621	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.915	0.972	19.489	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	ILE	0	-0.008	-0.010	21.114	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	249	ASN	0	0.000	0.007	24.235	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.047	-0.031	21.599	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	266	SER	0	-0.025	-0.028	25.112	0.010	0.010	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.842	-0.942	23.165	0.329	0.329	0.000	0.000	0.000	0.000
251	A	268	TRP	0	-0.015	-0.002	24.234	0.017	0.017	0.000	0.000	0.000	0.000
252	A	269	GLU	-1	-0.824	-0.887	24.731	0.160	0.160	0.000	0.000	0.000	0.000
253	A	270	ARG	1	0.919	0.946	17.370	-0.448	-0.448	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.066	-0.032	20.158	0.034	0.034	0.000	0.000	0.000	0.000
255	A	272	LEU	0	0.012	0.008	21.395	0.003	0.003	0.000	0.000	0.000	0.000
256	A	273	GLN	0	-0.009	-0.020	16.689	0.020	0.020	0.000	0.000	0.000	0.000
257	A	274	GLN	0	0.048	0.031	16.026	0.062	0.062	0.000	0.000	0.000	0.000
258	A	275	ASP	-1	-0.928	-0.956	17.604	0.217	0.217	0.000	0.000	0.000	0.000
259	A	276	GLN	0	-0.035	-0.020	19.390	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	277	TYR	0	0.058	0.020	14.492	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	278	VAL	0	-0.022	-0.012	15.067	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	279	GLN	0	-0.058	-0.044	16.519	-0.066	-0.066	0.000	0.000	0.000	0.000
263	A	280	LEU	0	0.079	0.030	16.987	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	281	PHE	0	0.003	-0.005	11.542	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	282	LYS	1	0.925	0.981	15.486	-0.099	-0.099	0.000	0.000	0.000	0.000
266	A	283	VAL	0	-0.047	-0.014	17.892	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	284	LEU	0	0.024	-0.005	15.324	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	285	ARG	1	0.962	0.995	12.999	0.045	0.045	0.000	0.000	0.000	0.000
269	A	286	LYS	1	0.772	0.877	16.705	0.065	0.065	0.000	0.000	0.000	0.000
270	A	287	HIS	1	0.824	0.903	19.420	0.176	0.176	0.000	0.000	0.000	0.000
271	A	288	LYS	1	0.917	0.952	16.221	0.424	0.424	0.000	0.000	0.000	0.000
272	A	289	ASP	-1	-0.939	-0.960	18.393	-0.255	-0.255	0.000	0.000	0.000	0.000
273	A	290	VAL	0	0.062	0.033	21.322	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	291	ILE	0	-0.058	-0.012	16.293	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.741	-0.857	16.933	-0.416	-0.416	0.000	0.000	0.000	0.000
276	A	293	CYS	0	-0.112	-0.062	13.877	-0.151	-0.151	0.000	0.000	0.000	0.000
277	A	294	VAL	0	0.011	0.026	12.386	0.108	0.108	0.000	0.000	0.000	0.000
278	A	295	THR	0	-0.049	-0.018	12.038	-0.160	-0.160	0.000	0.000	0.000	0.000
279	A	296	PHE	0	-0.025	-0.010	9.700	0.104	0.104	0.000	0.000	0.000	0.000
280	A	297	TRP	0	0.062	0.028	13.528	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	298	ASN	0	-0.003	-0.024	15.314	0.054	0.054	0.000	0.000	0.000	0.000
282	A	299	VAL	0	0.041	0.022	10.050	0.003	0.003	0.000	0.000	0.000	0.000
283	A	300	SER	0	-0.022	-0.022	11.418	0.082	0.082	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.764	-0.877	13.955	0.273	0.273	0.000	0.000	0.000	0.000
285	A	302	LYS	1	0.788	0.879	16.915	-0.233	-0.233	0.000	0.000	0.000	0.000
286	A	303	ASP	-1	-0.819	-0.870	16.038	0.068	0.068	0.000	0.000	0.000	0.000
287	A	304	SER	0	-0.027	0.011	18.066	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	305	TRP	0	0.000	-0.021	19.269	0.008	0.008	0.000	0.000	0.000	0.000
289	A	306	LEU	0	-0.031	-0.004	21.121	0.003	0.003	0.000	0.000	0.000	0.000
290	A	307	GLY	0	-0.049	-0.022	22.277	0.003	0.003	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.036	0.007	20.704	0.004	0.004	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.929	0.964	22.109	-0.094	-0.094	0.000	0.000	0.000	0.000
293	A	310	ASN	0	0.022	-0.011	22.820	0.010	0.010	0.000	0.000	0.000	0.000
294	A	311	TYR	0	0.028	0.035	18.324	0.021	0.021	0.000	0.000	0.000	0.000
295	A	312	PRO	0	0.029	0.026	17.984	0.018	0.018	0.000	0.000	0.000	0.000
296	A	313	LEU	0	0.030	0.005	13.394	0.051	0.051	0.000	0.000	0.000	0.000
297	A	314	LEU	0	0.001	0.003	9.258	0.076	0.076	0.000	0.000	0.000	0.000
298	A	315	PHE	0	-0.029	-0.019	5.713	0.264	0.264	0.000	0.000	0.000	0.000
299	A	316	ASP	-1	-0.764	-0.887	11.857	0.464	0.464	0.000	0.000	0.000	0.000
300	A	317	GLU	-1	-0.848	-0.932	15.129	0.220	0.220	0.000	0.000	0.000	0.000
301	A	318	ASN	0	-0.082	-0.041	16.450	-0.075	-0.075	0.000	0.000	0.000	0.000
302	A	319	TYR	0	-0.059	-0.060	11.868	0.048	0.048	0.000	0.000	0.000	0.000
303	A	320	LYS	1	0.920	0.966	10.981	-0.621	-0.621	0.000	0.000	0.000	0.000
304	A	321	PRO	0	-0.019	0.001	8.056	-0.144	-0.144	0.000	0.000	0.000	0.000
305	A	322	LYS	1	0.819	0.922	10.151	-0.487	-0.487	0.000	0.000	0.000	0.000
306	A	323	GLN	0	0.019	-0.007	11.639	0.186	0.186	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.053	0.022	12.655	0.114	0.114	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.023	-0.022	3.426	1.938	2.239	0.016	-0.105	-0.212	0.000
309	A	326	ASN	0	-0.024	-0.028	8.520	0.755	0.755	0.000	0.000	0.000	0.000
310	A	327	ALA	0	-0.025	0.001	9.738	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	328	VAL	0	0.024	0.020	9.705	-0.092	-0.092	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.860	0.923	1.940	-29.826	-34.360	12.666	-4.746	-3.386	0.054
313	A	330	ASN	0	-0.084	-0.047	7.872	-0.232	-0.232	0.000	0.000	0.000	0.000
314	A	331	PHE	0	-0.042	-0.026	9.414	0.008	0.008	0.000	0.000	0.000	0.000
315	A	332	ASP	-1	-0.954	-0.950	13.136	-0.023	-0.023	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)