FMO DATABASE

FMODB ID: 2JYVR

Calculation Name: 5XA5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XA5

Chain ID: A

ChEMBL ID:

UniProt ID: P90947

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2752902.943173
FMO2-HF: Nuclear repulsion	2657064.71779
FMO2-HF: Total energy	-95838.225383
FMO2-MP2: Total energy	-96121.151177

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:13:ILE)

Summations of interaction energy for fragment #1(A:13:ILE)

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.
-2.237	2.236	1.482	-1.788	-4.166	0.001

Interaction energy analysis for fragmet #1(A:13:ILE)

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 : -0.005

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	15	GLU	-1	-0.995	-0.990	2.767	-1.974	0.344	0.038	-0.826	-1.529	0.001
4	A	16	VAL	0	-0.040	-0.012	2.374	0.127	0.844	1.241	-0.697	-1.261	0.000
5	A	17	ARG	1	0.978	0.982	4.950	0.502	0.530	-0.001	-0.005	-0.022	0.000
6	A	18	SER	0	0.006	-0.001	8.265	0.131	0.131	0.000	0.000	0.000	0.000
7	A	19	LYS	1	0.945	0.945	8.239	0.222	0.222	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.072	-0.027	9.628	0.045	0.045	0.000	0.000	0.000	0.000
9	A	21	VAL	0	0.093	0.052	6.729	0.031	0.031	0.000	0.000	0.000	0.000
10	A	22	LEU	0	0.021	0.008	3.128	-0.421	0.077	0.067	-0.099	-0.467	0.000
11	A	23	LYS	1	0.881	0.942	6.032	0.344	0.344	0.000	0.000	0.000	0.000
12	A	24	GLN	0	0.038	0.028	8.735	0.029	0.029	0.000	0.000	0.000	0.000
13	A	25	ILE	0	0.017	0.004	2.910	-0.543	0.051	0.137	-0.122	-0.609	0.000
14	A	26	THR	0	-0.046	-0.035	4.904	0.060	0.060	0.000	0.000	0.000	0.000
15	A	27	GLN	0	-0.048	-0.023	5.872	0.009	0.009	0.000	0.000	0.000	0.000
16	A	28	LEU	0	-0.005	0.006	7.745	0.017	0.017	0.000	0.000	0.000	0.000
17	A	29	ILE	0	0.004	0.001	4.005	-0.156	0.006	0.000	-0.019	-0.143	0.000
18	A	30	ASN	0	0.010	0.000	6.440	0.068	0.068	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.918	-0.955	8.165	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.043	-0.012	9.745	0.000	0.000	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.110	-0.070	8.556	0.006	0.006	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.067	-0.024	10.087	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.007	0.006	13.293	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	36	THR	0	0.000	0.000	16.534	0.001	0.001	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.955	-0.971	19.512	0.013	0.013	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.082	-0.040	21.409	0.000	0.000	0.000	0.000	0.000	0.000
27	A	39	PHE	0	0.046	0.011	21.224	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.010	0.006	26.361	0.001	0.001	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.035	-0.018	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.977	0.995	25.325	0.000	0.000	0.000	0.000	0.000	0.000
31	A	43	PRO	0	0.049	-0.001	30.018	0.001	0.001	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.012	0.015	33.275	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	45	GLN	0	-0.021	0.016	27.497	0.000	0.000	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.030	0.003	31.492	0.001	0.001	0.000	0.000	0.000	0.000
35	A	47	THR	0	0.047	0.004	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.820	-0.917	29.115	0.007	0.007	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.042	0.026	30.102	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	50	LEU	0	-0.058	-0.039	24.778	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.022	0.018	25.198	0.000	0.000	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.010	0.014	26.187	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.034	-0.022	23.869	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	54	LEU	0	-0.014	-0.001	19.800	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.894	-0.960	22.747	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.012	0.007	25.060	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	57	ALA	0	-0.031	-0.014	20.869	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	58	VAL	0	0.005	0.001	19.893	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.033	0.016	21.567	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	60	ASN	0	-0.029	-0.021	23.485	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	61	PHE	0	0.034	0.018	14.933	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.029	0.015	20.130	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	63	GLN	0	-0.028	0.007	22.200	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	64	THR	0	-0.007	-0.007	21.181	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.016	0.011	19.980	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.003	-0.027	20.690	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	67	PHE	0	-0.028	-0.010	23.661	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	68	ALA	0	-0.002	-0.004	20.352	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	ILE	0	0.004	0.008	19.316	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.097	-0.051	22.008	0.001	0.001	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.915	0.951	24.862	0.058	0.058	0.000	0.000	0.000	0.000
60	A	72	CYS	0	-0.021	0.019	20.462	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	73	PRO	0	0.011	-0.003	22.634	0.005	0.005	0.000	0.000	0.000	0.000
62	A	74	ILE	0	0.035	0.018	20.260	0.003	0.003	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.025	-0.015	24.621	0.001	0.001	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.023	-0.014	25.703	0.000	0.000	0.000	0.000	0.000	0.000
65	A	77	SER	0	0.016	-0.003	25.772	0.004	0.004	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.815	-0.913	20.789	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.030	0.019	22.875	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	80	ARG	1	1.014	0.986	20.563	0.048	0.048	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.018	0.010	18.362	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	82	ILE	0	0.009	0.003	18.630	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.912	-0.956	20.927	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.019	-0.003	14.776	0.001	0.001	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.015	-0.005	15.698	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	86	HIS	0	0.033	0.005	17.681	0.003	0.003	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.941	-0.956	17.494	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.040	-0.025	14.022	0.007	0.007	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.038	-0.019	15.853	0.007	0.007	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.017	0.006	18.101	0.008	0.008	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.037	0.024	15.392	0.008	0.008	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.031	0.000	14.682	0.011	0.011	0.000	0.000	0.000	0.000
81	A	93	GLN	0	0.008	0.006	17.032	0.006	0.006	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.890	-0.935	19.682	0.001	0.001	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.091	-0.077	15.339	0.006	0.006	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.031	0.018	18.465	0.005	0.005	0.000	0.000	0.000	0.000
85	A	97	GLN	0	0.008	0.000	19.916	0.001	0.001	0.000	0.000	0.000	0.000
86	A	98	VAL	0	-0.007	-0.003	20.241	0.002	0.002	0.000	0.000	0.000	0.000
87	A	99	MET	0	-0.025	0.013	18.582	0.005	0.005	0.000	0.000	0.000	0.000
88	A	100	ILE	0	-0.011	0.004	20.615	0.001	0.001	0.000	0.000	0.000	0.000
89	A	101	GLN	0	-0.043	-0.025	23.942	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	THR	0	0.025	0.023	21.892	0.002	0.002	0.000	0.000	0.000	0.000
91	A	103	GLY	0	0.022	0.007	23.333	0.001	0.001	0.000	0.000	0.000	0.000
92	A	104	ARG	1	0.929	0.962	23.837	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.892	-0.956	26.836	0.020	0.020	0.000	0.000	0.000	0.000
94	A	106	PHE	0	-0.065	-0.035	23.926	0.000	0.000	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.060	-0.028	25.952	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.852	0.921	28.283	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.842	-0.906	30.123	0.022	0.022	0.000	0.000	0.000	0.000
98	A	110	SER	0	0.011	0.018	28.410	0.002	0.002	0.000	0.000	0.000	0.000
99	A	111	THR	0	-0.019	-0.017	28.523	0.002	0.002	0.000	0.000	0.000	0.000
100	A	112	SER	0	0.011	0.023	28.871	0.003	0.003	0.000	0.000	0.000	0.000
101	A	113	THR	0	0.032	-0.004	26.009	0.001	0.001	0.000	0.000	0.000	0.000
102	A	114	ASN	0	0.034	0.012	24.522	0.006	0.006	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.877	0.924	24.406	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.996	1.011	21.591	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	117	ALA	0	0.001	0.015	20.181	0.002	0.002	0.000	0.000	0.000	0.000
106	A	118	ILE	0	0.012	0.006	19.348	0.005	0.005	0.000	0.000	0.000	0.000
107	A	119	ALA	0	0.022	0.018	19.831	0.001	0.001	0.000	0.000	0.000	0.000
108	A	120	THR	0	-0.011	-0.023	15.568	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.038	-0.016	15.364	0.016	0.016	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.030	-0.040	15.233	0.005	0.005	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.068	0.027	15.365	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.960	0.984	9.220	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	125	ASN	0	-0.022	-0.017	10.970	0.012	0.012	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.041	0.027	12.849	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.014	-0.001	10.517	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.032	-0.020	7.644	0.011	0.011	0.000	0.000	0.000	0.000
117	A	129	ALA	0	-0.030	-0.010	9.021	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.005	0.009	11.770	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.006	-0.006	6.326	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.945	0.960	7.627	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.032	0.025	8.952	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.002	-0.002	9.444	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.026	-0.006	4.186	-0.176	-0.020	0.000	-0.020	-0.135	0.000
124	A	136	LEU	0	0.001	0.011	8.161	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.025	0.022	11.264	0.009	0.009	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.736	-0.848	9.991	-0.413	-0.413	0.000	0.000	0.000	0.000
127	A	139	SER	0	-0.085	-0.057	11.028	0.021	0.021	0.000	0.000	0.000	0.000
128	A	140	ILE	0	-0.001	-0.016	12.707	0.030	0.030	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.879	-0.942	15.022	-0.159	-0.159	0.000	0.000	0.000	0.000
130	A	142	VAL	0	-0.081	-0.048	13.396	0.011	0.011	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.878	0.940	16.351	0.142	0.142	0.000	0.000	0.000	0.000
132	A	144	VAL	0	0.011	0.019	18.801	0.017	0.017	0.000	0.000	0.000	0.000
133	A	145	ILE	0	-0.063	-0.027	18.024	0.009	0.009	0.000	0.000	0.000	0.000
134	A	146	VAL	0	-0.009	-0.016	18.982	0.008	0.008	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.894	-0.936	21.853	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.828	0.910	24.306	0.079	0.079	0.000	0.000	0.000	0.000
137	A	149	VAL	0	-0.067	-0.046	23.303	0.006	0.006	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.839	-0.928	25.397	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.912	-0.952	27.816	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.035	-0.023	29.518	0.005	0.005	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.842	0.922	25.561	0.076	0.076	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.827	-0.887	31.506	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	155	THR	0	-0.019	-0.025	33.935	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	ALA	0	-0.019	-0.020	34.625	0.003	0.003	0.000	0.000	0.000	0.000
145	A	157	HIS	0	0.003	0.007	35.414	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	GLN	0	-0.066	-0.064	37.202	0.004	0.004	0.000	0.000	0.000	0.000
147	A	159	MET	0	-0.074	-0.026	39.151	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.064	-0.035	37.734	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.963	-0.983	41.008	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	162	ALA	0	-0.087	-0.014	43.455	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.799	-0.904	45.720	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.046	-0.028	48.998	0.001	0.001	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.957	0.959	49.029	0.022	0.022	0.000	0.000	0.000	0.000
154	A	166	ILE	0	0.001	-0.006	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.928	0.977	46.243	0.023	0.023	0.000	0.000	0.000	0.000
156	A	168	VAL	0	0.021	0.022	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.771	-0.877	43.999	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	170	ASP	-1	-0.922	-0.952	44.255	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	171	LEU	0	-0.004	-0.002	40.173	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	172	TYR	0	0.043	0.008	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	173	ASN	0	-0.028	-0.022	39.644	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.030	-0.004	37.685	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.035	0.008	34.318	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	176	ILE	0	-0.045	-0.012	34.808	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	177	SER	0	0.018	0.004	34.888	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	178	GLN	0	0.070	0.055	31.755	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.000	-0.008	30.342	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.911	-0.952	30.036	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.864	-0.919	28.913	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	182	LEU	0	0.004	0.006	24.268	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	183	ASP	-1	-0.771	-0.870	25.247	-0.095	-0.095	0.000	0.000	0.000	0.000
172	A	184	ILE	0	0.005	0.004	25.383	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.053	-0.033	22.147	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	186	VAL	0	0.071	0.032	21.005	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.856	0.921	20.490	0.072	0.072	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.914	0.958	20.150	0.114	0.114	0.000	0.000	0.000	0.000
177	A	189	ARG	1	0.857	0.919	11.658	0.323	0.323	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.008	-0.003	15.760	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.058	-0.028	16.216	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.820	-0.886	12.978	-0.309	-0.309	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.011	0.031	11.814	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.050	-0.026	6.111	0.076	0.076	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.949	0.975	7.564	0.502	0.502	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.031	0.004	11.139	0.034	0.034	0.000	0.000	0.000	0.000
185	A	197	ASN	0	0.078	0.038	13.493	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	198	GLN	0	0.041	0.031	11.165	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	199	ARG	1	0.876	0.940	15.044	0.191	0.191	0.000	0.000	0.000	0.000
188	A	200	ASP	-1	-0.868	-0.944	16.694	-0.123	-0.123	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.883	-0.945	18.638	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.031	-0.010	17.650	0.013	0.013	0.000	0.000	0.000	0.000
191	A	203	LEU	0	-0.016	-0.017	20.339	0.015	0.015	0.000	0.000	0.000	0.000
192	A	204	ALA	0	-0.010	0.002	22.687	0.012	0.012	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.022	0.015	23.487	0.010	0.010	0.000	0.000	0.000	0.000
194	A	206	ARG	1	0.869	0.925	24.280	0.095	0.095	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.071	-0.049	26.058	0.008	0.008	0.000	0.000	0.000	0.000
196	A	208	ALA	0	0.028	0.021	28.293	0.006	0.006	0.000	0.000	0.000	0.000
197	A	209	LEU	0	0.048	0.028	28.379	0.005	0.005	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.773	0.885	29.708	0.070	0.070	0.000	0.000	0.000	0.000
199	A	211	GLN	0	-0.015	-0.008	32.274	0.004	0.004	0.000	0.000	0.000	0.000
200	A	212	THR	0	0.034	0.018	33.381	0.004	0.004	0.000	0.000	0.000	0.000
201	A	213	ALA	0	0.041	0.016	34.418	0.003	0.003	0.000	0.000	0.000	0.000
202	A	214	PRO	0	-0.039	-0.016	36.148	0.003	0.003	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.021	0.002	38.144	0.003	0.003	0.000	0.000	0.000	0.000
204	A	216	LEU	0	0.040	0.040	37.007	0.002	0.002	0.000	0.000	0.000	0.000
205	A	217	TYR	0	-0.030	-0.023	40.171	0.003	0.003	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.052	-0.030	42.136	0.002	0.002	0.000	0.000	0.000	0.000
207	A	219	SER	0	-0.006	0.000	42.274	0.002	0.002	0.000	0.000	0.000	0.000
208	A	220	THR	0	0.036	0.005	41.956	0.002	0.002	0.000	0.000	0.000	0.000
209	A	221	ARG	1	0.811	0.902	45.161	0.029	0.029	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.080	-0.058	47.752	0.002	0.002	0.000	0.000	0.000	0.000
211	A	223	PHE	0	0.014	-0.002	47.563	0.001	0.001	0.000	0.000	0.000	0.000
212	A	224	VAL	0	0.010	0.012	48.008	0.001	0.001	0.000	0.000	0.000	0.000
213	A	225	ARG	1	0.837	0.918	50.670	0.022	0.022	0.000	0.000	0.000	0.000
214	A	226	HIS	1	0.814	0.925	52.898	0.020	0.020	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.091	0.053	52.296	0.000	0.000	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.862	-0.942	53.319	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	229	HIS	0	-0.031	-0.012	53.696	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.911	-0.964	51.873	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.908	-0.964	49.178	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	232	ALA	0	-0.037	-0.019	48.547	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	233	ARG	1	0.951	0.985	47.292	0.019	0.019	0.000	0.000	0.000	0.000
222	A	234	ARG	1	0.982	0.994	45.657	0.018	0.018	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.026	0.018	43.998	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	236	ARG	1	0.953	0.975	42.760	0.025	0.025	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.927	-0.960	41.315	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.035	-0.002	38.046	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	239	THR	0	0.015	-0.005	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	240	ALA	0	0.004	-0.001	36.931	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.888	-0.937	35.199	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.949	-0.985	33.451	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	243	MET	0	-0.035	-0.015	32.324	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	244	HIS	0	0.022	0.009	31.105	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.053	-0.025	29.083	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	246	ALA	0	-0.029	-0.009	27.500	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	247	LEU	0	0.015	0.009	26.418	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.049	0.015	25.064	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.062	-0.022	23.240	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	250	LEU	0	-0.011	-0.015	21.743	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.860	-0.927	20.457	-0.111	-0.111	0.000	0.000	0.000	0.000
240	A	252	SER	0	-0.025	-0.016	18.952	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	253	VAL	0	-0.014	-0.005	16.873	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.049	-0.012	15.841	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.013	0.000	14.520	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.108	-0.055	12.388	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	257	GLN	0	-0.068	-0.035	13.403	0.015	0.015	0.000	0.000	0.000	0.000
246	A	258	GLN	0	-0.016	-0.019	16.233	0.001	0.001	0.000	0.000	0.000	0.000
247	A	259	PRO	0	0.042	0.025	19.132	0.008	0.008	0.000	0.000	0.000	0.000
248	A	260	LYS	1	0.967	0.995	22.400	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ILE)