FMO DATABASE

FMODB ID: Z6J4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2761497.088324
FMO2-HF: Nuclear repulsion	2665657.406824
FMO2-HF: Total energy	-95839.681501
FMO2-MP2: Total energy	-96122.453327

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.
-0.777	4.267	1.216	-1.858	-4.403	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 : 0.061 / q_NPA : 0.024

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	-0.874	-0.930	3.067	-1.146	1.039	-0.002	-0.957	-1.227	0.002
4	A	16	VAL	0	-0.049	-0.013	2.656	0.368	1.515	0.350	-0.526	-0.971	0.000
5	A	17	ARG	1	0.833	0.903	5.192	0.949	0.976	-0.001	-0.004	-0.022	0.000
6	A	18	SER	0	-0.006	-0.005	8.864	0.113	0.113	0.000	0.000	0.000	0.000
7	A	19	LYS	1	0.833	0.884	7.869	0.376	0.376	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.088	-0.031	9.460	0.094	0.094	0.000	0.000	0.000	0.000
9	A	21	VAL	0	0.087	0.041	6.714	0.061	0.061	0.000	0.000	0.000	0.000
10	A	22	LEU	0	0.035	0.021	2.931	-0.353	0.150	0.446	-0.137	-0.812	0.000
11	A	23	LYS	1	0.874	0.943	5.512	0.221	0.221	0.000	0.000	0.000	0.000
12	A	24	GLN	0	0.038	0.024	8.244	0.078	0.078	0.000	0.000	0.000	0.000
13	A	25	ILE	0	0.020	0.004	2.554	-0.816	0.021	0.424	-0.197	-1.064	-0.001
14	A	26	THR	0	-0.034	-0.025	4.903	0.182	0.182	0.000	0.000	0.000	0.000
15	A	27	GLN	0	-0.067	-0.038	5.797	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	28	LEU	0	-0.031	-0.011	8.313	0.020	0.020	0.000	0.000	0.000	0.000
17	A	29	ILE	0	-0.002	0.001	3.878	-0.190	-0.004	0.000	-0.021	-0.165	0.000
18	A	30	ASN	0	-0.011	0.010	5.937	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.843	-0.911	8.261	0.274	0.274	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.059	-0.022	9.828	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.086	-0.076	8.485	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.044	-0.020	9.689	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.010	0.004	13.295	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	36	THR	0	-0.019	-0.012	16.467	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.926	-0.948	19.440	0.117	0.117	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.088	-0.054	21.256	0.018	0.018	0.000	0.000	0.000	0.000
27	A	39	PHE	0	0.040	0.021	21.450	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.005	0.002	26.438	0.005	0.005	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.033	-0.017	28.580	0.006	0.006	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.983	0.998	25.478	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	43	PRO	0	0.042	-0.005	30.529	0.001	0.001	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.018	0.020	33.692	0.001	0.001	0.000	0.000	0.000	0.000
33	A	45	GLN	0	-0.021	0.016	27.999	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.024	-0.002	31.843	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	47	THR	0	0.048	0.008	29.798	0.006	0.006	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.760	-0.854	29.296	0.147	0.147	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.047	0.032	30.207	0.006	0.006	0.000	0.000	0.000	0.000
38	A	50	LEU	0	-0.035	-0.008	25.235	0.005	0.005	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.014	0.011	25.664	0.013	0.013	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.011	0.008	26.590	0.008	0.008	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.064	-0.048	24.578	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	54	LEU	0	-0.009	0.001	20.282	0.006	0.006	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.914	-0.960	23.165	0.189	0.189	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.037	0.016	25.275	0.003	0.003	0.000	0.000	0.000	0.000
45	A	57	ALA	0	-0.023	-0.008	21.237	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	VAL	0	0.005	0.002	19.851	0.012	0.012	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.025	0.012	21.665	0.000	0.000	0.000	0.000	0.000	0.000
48	A	60	ASN	0	-0.045	-0.029	23.772	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	61	PHE	0	0.034	0.024	14.829	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.034	0.018	20.358	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	63	GLN	0	-0.006	0.012	22.242	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	64	THR	0	-0.018	-0.020	21.297	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.025	0.013	19.917	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.004	-0.014	20.634	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	67	PHE	0	-0.038	-0.017	23.768	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.008	0.009	20.415	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	69	ILE	0	0.014	0.010	19.369	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.109	-0.066	22.151	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.892	0.945	24.618	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	72	CYS	0	0.024	0.033	20.401	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	73	PRO	0	-0.015	-0.013	22.588	0.000	0.000	0.000	0.000	0.000	0.000
62	A	74	ILE	0	0.063	0.032	20.306	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.037	-0.025	24.679	0.001	0.001	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.034	-0.016	25.572	0.007	0.007	0.000	0.000	0.000	0.000
65	A	77	SER	0	-0.015	-0.005	25.574	0.003	0.003	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.830	-0.918	20.631	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.031	0.020	22.891	0.009	0.009	0.000	0.000	0.000	0.000
68	A	80	ARG	1	0.987	0.990	20.894	0.021	0.021	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.000	0.007	18.471	0.017	0.017	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.010	0.000	18.908	0.026	0.026	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.906	-0.952	21.207	0.099	0.099	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.009	-0.005	15.568	0.022	0.022	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.014	-0.008	15.603	0.052	0.052	0.000	0.000	0.000	0.000
74	A	86	HIS	0	0.023	0.000	17.781	0.047	0.047	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.943	-0.957	17.456	0.249	0.249	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.019	-0.015	14.088	0.045	0.045	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.047	-0.020	15.991	0.055	0.055	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.039	0.018	18.297	0.004	0.004	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.004	0.004	15.564	0.010	0.010	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.037	-0.003	14.554	0.039	0.039	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.036	-0.020	16.977	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.850	-0.910	20.389	0.257	0.257	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.082	-0.075	15.409	0.001	0.001	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.042	0.027	18.522	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	97	GLN	0	-0.001	-0.010	20.146	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	98	VAL	0	0.011	0.011	20.390	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	99	MET	0	-0.030	0.025	18.696	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	100	ILE	0	-0.020	-0.011	20.781	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	101	GLN	0	0.024	0.016	24.130	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	102	THR	0	0.023	-0.006	22.034	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	103	GLY	0	0.023	0.011	23.527	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	104	ARG	1	0.881	0.940	24.127	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.894	-0.953	27.272	0.161	0.161	0.000	0.000	0.000	0.000
94	A	106	PHE	0	-0.037	-0.013	23.730	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.036	-0.028	26.151	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.784	0.859	28.463	-0.143	-0.143	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.831	-0.908	30.249	0.128	0.128	0.000	0.000	0.000	0.000
98	A	110	SER	0	0.021	0.026	28.189	0.004	0.004	0.000	0.000	0.000	0.000
99	A	111	THR	0	-0.014	-0.004	28.232	0.005	0.005	0.000	0.000	0.000	0.000
100	A	112	SER	0	0.024	0.021	28.851	0.005	0.005	0.000	0.000	0.000	0.000
101	A	113	THR	0	0.033	0.003	25.547	0.014	0.014	0.000	0.000	0.000	0.000
102	A	114	ASN	0	0.033	0.017	24.096	0.028	0.028	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.843	0.910	23.775	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.922	0.967	21.718	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	117	ALA	0	0.011	0.022	19.726	0.026	0.026	0.000	0.000	0.000	0.000
106	A	118	ILE	0	-0.002	-0.003	18.935	0.037	0.037	0.000	0.000	0.000	0.000
107	A	119	ALA	0	0.016	0.009	19.527	0.030	0.030	0.000	0.000	0.000	0.000
108	A	120	THR	0	-0.004	-0.018	15.237	0.025	0.025	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.018	-0.011	15.009	0.109	0.109	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.019	-0.021	15.064	0.073	0.073	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.071	0.027	15.651	0.032	0.032	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.960	0.981	8.091	-0.899	-0.899	0.000	0.000	0.000	0.000
113	A	125	ASN	0	-0.063	-0.030	10.985	0.218	0.218	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.052	0.032	12.923	0.069	0.069	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.000	-0.006	10.950	0.021	0.021	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.035	-0.035	7.871	0.243	0.243	0.000	0.000	0.000	0.000
117	A	129	ALA	0	-0.025	-0.004	9.222	0.180	0.180	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.016	0.009	11.759	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	131	ALA	0	-0.001	-0.009	6.201	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.935	0.961	7.968	-1.560	-1.560	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.034	0.023	9.060	-0.185	-0.185	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.005	-0.004	9.634	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.030	-0.023	4.142	-0.214	-0.055	-0.001	-0.016	-0.142	0.000
124	A	136	LEU	0	-0.001	0.017	8.090	-0.197	-0.197	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.048	0.032	11.234	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.768	-0.870	9.557	-0.455	-0.455	0.000	0.000	0.000	0.000
127	A	139	SER	0	-0.070	-0.049	11.070	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	140	ILE	0	-0.014	-0.015	12.675	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.875	-0.942	15.155	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	142	VAL	0	-0.067	-0.042	13.318	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.890	0.937	16.328	0.067	0.067	0.000	0.000	0.000	0.000
132	A	144	VAL	0	-0.013	0.006	18.972	0.007	0.007	0.000	0.000	0.000	0.000
133	A	145	ILE	0	-0.040	-0.022	18.140	0.000	0.000	0.000	0.000	0.000	0.000
134	A	146	VAL	0	0.006	-0.005	19.553	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.888	-0.938	22.137	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.795	0.886	24.612	0.065	0.065	0.000	0.000	0.000	0.000
137	A	149	VAL	0	-0.049	-0.028	23.350	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.805	-0.897	26.245	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.841	-0.899	28.269	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.005	-0.013	29.481	0.003	0.003	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.745	0.832	25.777	0.131	0.131	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.816	-0.893	31.707	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	155	THR	0	-0.051	-0.052	34.349	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	ALA	0	-0.023	-0.018	34.435	0.003	0.003	0.000	0.000	0.000	0.000
145	A	157	HIS	0	-0.021	-0.004	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	158	GLN	0	-0.052	-0.053	37.451	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	MET	0	-0.081	-0.027	39.094	0.004	0.004	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.051	-0.022	37.901	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.857	-0.919	41.484	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	162	ALA	0	-0.032	-0.001	43.775	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.814	-0.880	45.790	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.014	-0.034	49.000	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.880	0.920	48.984	0.034	0.034	0.000	0.000	0.000	0.000
154	A	166	ILE	0	-0.066	-0.019	49.264	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.953	0.963	46.073	0.031	0.031	0.000	0.000	0.000	0.000
156	A	168	VAL	0	0.044	0.027	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.755	-0.824	43.894	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	170	ASP	-1	-0.911	-0.948	44.160	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.017	0.003	40.237	0.000	0.000	0.000	0.000	0.000	0.000
160	A	172	TYR	0	0.057	0.017	38.483	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	173	ASN	0	-0.072	-0.042	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.009	0.011	37.586	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.052	0.021	34.384	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	ILE	0	-0.043	-0.022	34.703	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	177	SER	0	-0.022	-0.016	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	178	GLN	0	0.021	0.032	31.867	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.022	0.006	30.307	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.819	-0.866	30.013	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.859	-0.926	28.584	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	182	LEU	0	0.039	0.034	24.477	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	183	ASP	-1	-0.766	-0.860	25.206	-0.131	-0.131	0.000	0.000	0.000	0.000
172	A	184	ILE	0	-0.019	-0.010	25.330	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.039	-0.037	22.241	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	186	VAL	0	0.041	0.024	20.948	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.829	0.898	20.480	0.085	0.085	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.930	0.964	19.393	0.062	0.062	0.000	0.000	0.000	0.000
177	A	189	ARG	1	0.847	0.913	11.813	0.316	0.316	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.023	0.010	15.774	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.037	-0.015	16.288	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.769	-0.868	12.421	-0.257	-0.257	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.022	0.019	11.835	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.062	-0.026	5.851	0.064	0.064	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.903	0.953	6.723	2.128	2.128	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.016	-0.006	10.715	0.068	0.068	0.000	0.000	0.000	0.000
185	A	197	ASN	0	0.026	0.005	14.019	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	198	GLN	0	0.025	0.027	11.167	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	199	ARG	1	0.838	0.890	14.981	0.352	0.352	0.000	0.000	0.000	0.000
188	A	200	ASP	-1	-0.814	-0.879	16.630	-0.261	-0.261	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.860	-0.935	18.255	-0.343	-0.343	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.007	0.009	17.683	0.032	0.032	0.000	0.000	0.000	0.000
191	A	203	LEU	0	0.001	-0.009	20.280	0.034	0.034	0.000	0.000	0.000	0.000
192	A	204	ALA	0	-0.005	0.015	22.550	0.026	0.026	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.002	0.005	23.214	0.019	0.019	0.000	0.000	0.000	0.000
194	A	206	ARG	1	0.841	0.906	23.968	0.157	0.157	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.050	-0.046	25.835	0.019	0.019	0.000	0.000	0.000	0.000
196	A	208	ALA	0	0.037	0.027	28.133	0.012	0.012	0.000	0.000	0.000	0.000
197	A	209	LEU	0	0.029	0.028	28.181	0.010	0.010	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.720	0.820	29.452	0.099	0.099	0.000	0.000	0.000	0.000
199	A	211	GLN	0	-0.025	-0.007	32.026	0.002	0.002	0.000	0.000	0.000	0.000
200	A	212	THR	0	0.018	-0.009	33.053	0.007	0.007	0.000	0.000	0.000	0.000
201	A	213	ALA	0	0.032	0.023	34.411	0.006	0.006	0.000	0.000	0.000	0.000
202	A	214	PRO	0	-0.007	-0.006	36.195	0.005	0.005	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.010	0.017	37.651	0.005	0.005	0.000	0.000	0.000	0.000
204	A	216	LEU	0	0.070	0.036	36.884	0.003	0.003	0.000	0.000	0.000	0.000
205	A	217	TYR	0	-0.036	-0.018	40.016	0.005	0.005	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.063	-0.050	42.085	0.004	0.004	0.000	0.000	0.000	0.000
207	A	219	SER	0	-0.017	0.007	42.078	0.005	0.005	0.000	0.000	0.000	0.000
208	A	220	THR	0	0.044	0.002	42.101	0.004	0.004	0.000	0.000	0.000	0.000
209	A	221	ARG	1	0.792	0.869	45.170	0.045	0.045	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.075	-0.062	47.570	0.004	0.004	0.000	0.000	0.000	0.000
211	A	223	PHE	0	0.026	0.013	47.724	0.002	0.002	0.000	0.000	0.000	0.000
212	A	224	VAL	0	0.006	0.004	47.928	0.002	0.002	0.000	0.000	0.000	0.000
213	A	225	ARG	1	0.840	0.926	50.681	0.041	0.041	0.000	0.000	0.000	0.000
214	A	226	HIS	1	0.798	0.901	52.990	0.040	0.040	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.063	0.048	52.330	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.836	-0.933	53.392	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	229	HIS	0	-0.033	-0.012	53.594	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.811	-0.899	51.875	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.855	-0.925	48.891	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	232	ALA	0	-0.032	-0.012	48.430	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	233	ARG	1	0.951	0.980	47.428	0.049	0.049	0.000	0.000	0.000	0.000
222	A	234	ARG	1	0.816	0.889	45.786	0.052	0.052	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.012	0.011	43.636	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	236	ARG	1	0.788	0.891	42.648	0.054	0.054	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.860	-0.932	41.544	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.070	-0.048	37.234	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	239	THR	0	0.030	-0.010	38.179	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	240	ALA	0	-0.004	-0.001	37.010	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.875	-0.929	35.110	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.900	-0.924	33.508	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	243	MET	0	-0.029	-0.003	32.127	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	244	HIS	0	0.038	0.015	31.210	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.053	-0.033	29.355	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	246	ALA	0	-0.057	-0.026	27.742	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	247	LEU	0	0.023	0.010	26.370	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.074	0.038	25.305	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.058	-0.008	23.532	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	250	LEU	0	-0.001	-0.012	21.832	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.814	-0.885	20.556	-0.192	-0.192	0.000	0.000	0.000	0.000
240	A	252	SER	0	-0.026	-0.020	19.282	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	253	VAL	0	-0.024	-0.014	16.769	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.054	-0.021	15.910	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.024	-0.014	14.783	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.029	-0.007	12.779	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	257	GLN	0	-0.052	-0.026	13.849	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	258	GLN	0	0.011	-0.006	16.446	0.009	0.009	0.000	0.000	0.000	0.000
247	A	259	PRO	0	0.013	0.014	19.127	0.022	0.022	0.000	0.000	0.000	0.000
248	A	260	LYS	1	0.968	0.992	22.451	0.203	0.203	0.000	0.000	0.000	0.000

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