FMO DATABASE

FMODB ID: R8488

Calculation Name: 4ERN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ERN

Chain ID: A

ChEMBL ID:

UniProt ID: P19447

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3087010.052596
FMO2-HF: Nuclear repulsion	2993853.58883
FMO2-HF: Total energy	-93156.463766
FMO2-MP2: Total energy	-93427.870829

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:502:ILE)

Summations of interaction energy for fragment #1(A:502: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.
-1.2	2.34	0.444	-1.341	-2.643	-0.006

Interaction energy analysis for fragmet #1(A:502:ILE)

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 : 0.006

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	504	LYS	1	0.866	0.935	2.789	-0.862	1.772	0.436	-1.151	-1.920	-0.006
4	A	505	VAL	0	0.025	-0.004	5.411	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	506	GLN	0	0.017	0.023	7.835	0.088	0.088	0.000	0.000	0.000	0.000
6	A	507	CYS	0	-0.039	-0.009	11.074	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	508	ALA	0	0.004	-0.006	13.526	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	509	GLU	-1	-0.751	-0.782	17.248	0.047	0.047	0.000	0.000	0.000	0.000
9	A	510	VAL	0	-0.016	-0.011	20.462	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	511	TRP	0	-0.022	-0.021	23.122	0.000	0.000	0.000	0.000	0.000	0.000
11	A	512	CYS	0	0.002	0.004	26.523	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	513	PRO	0	0.070	0.035	29.306	0.002	0.002	0.000	0.000	0.000	0.000
13	A	514	MET	0	0.004	0.036	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	515	SER	0	0.016	0.018	35.153	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	516	PRO	0	0.047	0.018	37.832	0.001	0.001	0.000	0.000	0.000	0.000
16	A	517	GLU	-1	-0.802	-0.909	41.061	0.003	0.003	0.000	0.000	0.000	0.000
17	A	518	PHE	0	0.025	-0.004	36.619	0.001	0.001	0.000	0.000	0.000	0.000
18	A	519	TYR	0	-0.039	-0.026	37.720	0.001	0.001	0.000	0.000	0.000	0.000
19	A	520	ARG	1	0.927	0.947	39.525	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	521	GLU	-1	-0.818	-0.898	41.545	0.007	0.007	0.000	0.000	0.000	0.000
21	A	522	TYR	0	-0.017	0.000	35.482	0.002	0.002	0.000	0.000	0.000	0.000
22	A	523	VAL	0	-0.012	0.004	39.774	0.001	0.001	0.000	0.000	0.000	0.000
23	A	524	ALA	0	0.012	0.004	42.066	0.001	0.001	0.000	0.000	0.000	0.000
24	A	525	ILE	0	0.011	0.020	41.555	0.000	0.000	0.000	0.000	0.000	0.000
25	A	526	LYS	1	0.884	0.933	41.669	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	527	THR	0	0.012	0.024	41.283	0.001	0.001	0.000	0.000	0.000	0.000
27	A	528	LYS	1	0.904	0.944	35.220	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	529	LYS	1	0.940	0.967	36.259	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	530	ARG	1	0.801	0.898	36.758	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	531	ILE	0	0.001	-0.003	31.332	0.000	0.000	0.000	0.000	0.000	0.000
31	A	532	LEU	0	0.028	0.022	32.703	0.000	0.000	0.000	0.000	0.000	0.000
32	A	533	LEU	0	-0.026	0.007	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	534	TYR	0	-0.014	-0.023	29.465	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	535	THR	0	-0.046	-0.016	28.517	0.001	0.001	0.000	0.000	0.000	0.000
35	A	536	MET	0	-0.020	-0.011	30.017	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	537	ASN	0	0.002	0.009	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	538	PRO	0	0.066	0.028	31.944	0.000	0.000	0.000	0.000	0.000	0.000
38	A	539	ASN	0	-0.036	-0.038	31.767	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	540	LYS	1	0.774	0.884	26.676	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	541	PHE	0	0.011	0.003	27.565	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	542	ARG	1	0.929	0.959	28.373	0.007	0.007	0.000	0.000	0.000	0.000
42	A	543	ALA	0	0.046	0.032	25.425	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	544	CYS	0	-0.040	-0.016	23.750	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	545	GLN	0	0.061	0.038	24.068	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	546	PHE	0	0.033	0.013	23.962	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	547	LEU	0	-0.014	-0.014	19.993	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	548	ILE	0	-0.015	-0.003	20.895	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	549	LYS	1	0.973	0.995	21.677	0.020	0.020	0.000	0.000	0.000	0.000
49	A	550	PHE	0	-0.005	0.002	18.509	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	551	HIS	1	0.807	0.859	15.736	0.080	0.080	0.000	0.000	0.000	0.000
51	A	552	GLU	-1	-0.769	-0.849	18.270	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	553	ARG	1	0.861	0.945	20.385	0.051	0.051	0.000	0.000	0.000	0.000
53	A	554	ARG	1	0.834	0.928	13.716	0.164	0.164	0.000	0.000	0.000	0.000
54	A	555	ASN	0	-0.007	-0.010	16.719	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	556	ASP	-1	-0.837	-0.895	13.746	-0.193	-0.193	0.000	0.000	0.000	0.000
56	A	557	LYS	1	0.869	0.951	12.970	0.065	0.065	0.000	0.000	0.000	0.000
57	A	558	ILE	0	-0.027	-0.020	13.904	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	559	ILE	0	0.036	0.012	14.100	0.004	0.004	0.000	0.000	0.000	0.000
59	A	560	VAL	0	-0.008	-0.004	17.150	0.002	0.002	0.000	0.000	0.000	0.000
60	A	561	PHE	0	-0.010	-0.014	18.605	0.002	0.002	0.000	0.000	0.000	0.000
61	A	562	ALA	0	0.008	-0.004	20.430	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	563	ASP	-1	-0.881	-0.946	24.049	0.029	0.029	0.000	0.000	0.000	0.000
63	A	564	ASN	0	0.057	0.030	25.336	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	565	VAL	0	0.057	0.015	28.796	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	566	PHE	0	0.027	0.023	30.327	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	567	ALA	0	0.040	-0.003	28.799	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	568	LEU	0	-0.045	-0.017	25.033	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	569	LYS	1	0.948	0.977	27.996	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	570	GLU	-1	-0.806	-0.895	30.925	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	571	TYR	0	-0.022	-0.044	26.689	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	572	ALA	0	-0.007	0.012	26.947	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	573	ILE	0	-0.002	-0.002	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	574	ARG	1	0.866	0.954	31.708	0.002	0.002	0.000	0.000	0.000	0.000
74	A	575	LEU	0	-0.051	-0.023	26.280	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	576	ASN	0	-0.018	-0.001	28.415	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	577	LYS	1	0.808	0.900	23.917	0.025	0.025	0.000	0.000	0.000	0.000
77	A	578	PRO	0	0.026	0.016	24.065	0.003	0.003	0.000	0.000	0.000	0.000
78	A	579	TYR	0	0.012	-0.008	24.509	0.001	0.001	0.000	0.000	0.000	0.000
79	A	580	ILE	0	-0.021	-0.001	21.238	0.000	0.000	0.000	0.000	0.000	0.000
80	A	581	TYR	0	0.011	-0.030	24.594	0.002	0.002	0.000	0.000	0.000	0.000
81	A	582	GLY	0	0.031	0.014	26.549	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	583	PRO	0	-0.020	-0.020	28.425	0.000	0.000	0.000	0.000	0.000	0.000
83	A	584	THR	0	-0.020	0.026	26.707	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	585	SER	0	0.078	0.044	28.465	0.001	0.001	0.000	0.000	0.000	0.000
85	A	586	GLN	0	0.050	0.000	25.389	0.000	0.000	0.000	0.000	0.000	0.000
86	A	587	GLY	0	0.034	0.025	26.297	0.000	0.000	0.000	0.000	0.000	0.000
87	A	588	GLU	-1	-0.894	-0.952	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	589	ARG	1	0.889	0.940	22.640	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	590	MET	0	0.016	0.004	20.902	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	591	GLN	0	0.008	0.014	22.794	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	592	ILE	0	0.010	0.007	21.822	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	593	LEU	0	-0.013	-0.003	17.728	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	594	GLN	0	0.001	-0.011	18.636	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	595	ASN	0	0.019	-0.004	20.154	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	596	PHE	0	-0.017	0.002	14.389	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	597	LYS	1	0.882	0.941	14.130	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	598	HIS	0	0.013	-0.003	16.248	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	599	ASN	0	-0.003	0.014	18.969	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	600	PRO	0	0.017	-0.002	19.943	0.001	0.001	0.000	0.000	0.000	0.000
100	A	601	LYS	1	0.939	0.970	21.002	0.035	0.035	0.000	0.000	0.000	0.000
101	A	602	ILE	0	-0.051	-0.017	21.698	0.003	0.003	0.000	0.000	0.000	0.000
102	A	603	ASN	0	0.061	0.029	17.878	0.005	0.005	0.000	0.000	0.000	0.000
103	A	604	THR	0	0.014	-0.024	18.013	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	605	ILE	0	-0.040	-0.008	17.900	0.002	0.002	0.000	0.000	0.000	0.000
105	A	606	PHE	0	0.006	0.003	20.334	0.002	0.002	0.000	0.000	0.000	0.000
106	A	607	ILE	0	-0.017	-0.011	17.871	0.000	0.000	0.000	0.000	0.000	0.000
107	A	608	SER	0	0.014	-0.046	21.859	0.002	0.002	0.000	0.000	0.000	0.000
108	A	609	LYS	1	0.927	0.963	21.371	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	610	VAL	0	-0.011	0.003	22.598	0.003	0.003	0.000	0.000	0.000	0.000
110	A	611	GLY	0	-0.020	-0.004	19.185	0.000	0.000	0.000	0.000	0.000	0.000
111	A	612	ASP	-1	-0.933	-0.967	16.903	0.061	0.061	0.000	0.000	0.000	0.000
112	A	613	THR	0	0.001	-0.013	17.627	0.001	0.001	0.000	0.000	0.000	0.000
113	A	614	SER	0	0.016	-0.006	18.776	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	615	PHE	0	0.025	0.028	18.273	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	616	ASP	-1	-0.910	-0.973	14.922	0.028	0.028	0.000	0.000	0.000	0.000
116	A	617	LEU	0	-0.065	-0.026	13.158	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	618	PRO	0	-0.011	0.016	12.941	0.005	0.005	0.000	0.000	0.000	0.000
118	A	619	GLU	-1	-0.910	-0.968	7.612	0.125	0.125	0.000	0.000	0.000	0.000
119	A	620	ALA	0	-0.032	-0.024	9.903	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	621	ASN	0	-0.005	0.005	8.584	0.036	0.036	0.000	0.000	0.000	0.000
121	A	622	VAL	0	0.006	-0.002	10.561	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	623	LEU	0	-0.015	0.008	12.839	0.012	0.012	0.000	0.000	0.000	0.000
123	A	624	ILE	0	0.004	-0.003	14.572	0.000	0.000	0.000	0.000	0.000	0.000
124	A	625	GLN	0	-0.012	-0.004	17.546	0.008	0.008	0.000	0.000	0.000	0.000
125	A	626	ILE	0	0.039	0.020	20.009	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	627	SER	0	0.044	0.025	23.405	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	628	SER	0	-0.032	0.008	22.907	0.007	0.007	0.000	0.000	0.000	0.000
128	A	629	HIS	1	0.904	0.942	24.181	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	630	GLY	0	0.009	0.039	25.283	0.005	0.005	0.000	0.000	0.000	0.000
130	A	631	GLY	0	0.141	0.019	25.632	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	632	SER	0	-0.107	-0.040	21.629	0.006	0.006	0.000	0.000	0.000	0.000
132	A	633	ARG	1	0.945	0.969	19.428	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	634	ARG	1	0.998	0.998	16.803	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	635	GLN	0	0.020	0.021	16.495	0.007	0.007	0.000	0.000	0.000	0.000
135	A	636	GLU	-1	-0.802	-0.896	16.269	0.069	0.069	0.000	0.000	0.000	0.000
136	A	637	ALA	0	0.025	0.020	12.645	0.003	0.003	0.000	0.000	0.000	0.000
137	A	638	GLN	0	0.011	0.014	11.571	0.021	0.021	0.000	0.000	0.000	0.000
138	A	639	ARG	1	0.842	0.932	11.687	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	640	LEU	0	0.009	0.002	8.911	0.000	0.000	0.000	0.000	0.000	0.000
140	A	641	GLY	0	0.008	0.003	7.487	0.020	0.020	0.000	0.000	0.000	0.000
141	A	642	ARG	1	0.890	0.944	7.066	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	643	VAL	0	-0.009	0.006	8.901	0.003	0.003	0.000	0.000	0.000	0.000
143	A	644	LEU	0	-0.022	0.003	7.515	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	645	ARG	1	0.865	0.939	3.594	-0.458	-0.105	0.006	-0.045	-0.314	0.000
145	A	646	ALA	0	0.001	-0.006	3.806	-0.494	-0.148	0.004	-0.106	-0.244	0.000
146	A	647	LYS	1	0.872	0.959	5.331	0.289	0.404	-0.001	-0.004	-0.109	0.000
147	A	648	LYS	1	0.899	0.984	8.173	0.011	0.011	0.000	0.000	0.000	0.000
148	A	649	GLY	0	0.054	-0.010	9.454	0.078	0.078	0.000	0.000	0.000	0.000
149	A	650	MET	0	-0.020	-0.010	8.981	0.100	0.100	0.000	0.000	0.000	0.000
150	A	651	VAL	0	-0.004	-0.011	5.313	-0.140	-0.140	0.000	0.000	0.000	0.000
151	A	652	ALA	0	0.003	0.003	7.411	0.015	0.015	0.000	0.000	0.000	0.000
152	A	653	GLU	-1	-0.913	-0.948	9.870	-0.202	-0.202	0.000	0.000	0.000	0.000
153	A	654	GLU	-1	-0.907	-0.942	8.568	-0.208	-0.208	0.000	0.000	0.000	0.000
154	A	655	TYR	0	-0.010	-0.030	8.730	0.007	0.007	0.000	0.000	0.000	0.000
155	A	656	ASN	0	0.010	0.022	4.247	0.344	0.436	-0.001	-0.035	-0.056	0.000
156	A	657	ALA	0	0.030	0.007	7.457	0.027	0.027	0.000	0.000	0.000	0.000
157	A	658	PHE	0	-0.033	-0.012	9.448	0.034	0.034	0.000	0.000	0.000	0.000
158	A	659	PHE	0	0.063	0.029	12.087	0.011	0.011	0.000	0.000	0.000	0.000
159	A	660	TYR	0	0.043	0.038	13.617	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	661	SER	0	0.005	0.003	17.365	0.005	0.005	0.000	0.000	0.000	0.000
161	A	662	LEU	0	-0.026	-0.009	19.867	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	663	VAL	0	-0.023	-0.008	23.427	0.002	0.002	0.000	0.000	0.000	0.000
163	A	664	SER	0	-0.009	-0.029	26.014	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	665	GLN	0	0.007	-0.011	29.771	0.002	0.002	0.000	0.000	0.000	0.000
165	A	666	ASP	-1	-0.896	-0.941	31.549	0.012	0.012	0.000	0.000	0.000	0.000
166	A	667	THR	0	-0.022	-0.028	31.422	0.000	0.000	0.000	0.000	0.000	0.000
167	A	668	GLN	0	0.026	-0.003	31.331	0.003	0.003	0.000	0.000	0.000	0.000
168	A	669	GLU	-1	-0.770	-0.881	27.142	0.025	0.025	0.000	0.000	0.000	0.000
169	A	670	MET	0	0.033	0.027	27.033	0.003	0.003	0.000	0.000	0.000	0.000
170	A	671	ALA	0	0.004	0.021	27.351	0.003	0.003	0.000	0.000	0.000	0.000
171	A	672	TYR	0	-0.115	-0.059	24.573	0.005	0.005	0.000	0.000	0.000	0.000
172	A	673	SER	0	0.024	-0.051	23.018	0.005	0.005	0.000	0.000	0.000	0.000
173	A	674	THR	0	0.013	0.012	22.478	0.005	0.005	0.000	0.000	0.000	0.000
174	A	675	LYS	1	0.878	0.941	22.874	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	676	ARG	1	0.794	0.843	17.959	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	677	GLN	0	0.018	0.029	18.082	0.006	0.006	0.000	0.000	0.000	0.000
177	A	678	ARG	1	0.960	0.978	17.938	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	679	PHE	0	0.008	-0.006	15.751	0.009	0.009	0.000	0.000	0.000	0.000
179	A	680	LEU	0	0.017	-0.009	12.730	0.015	0.015	0.000	0.000	0.000	0.000
180	A	681	VAL	0	-0.011	0.007	13.097	0.027	0.027	0.000	0.000	0.000	0.000
181	A	682	ASP	-1	-0.878	-0.929	14.187	0.148	0.148	0.000	0.000	0.000	0.000
182	A	683	GLN	0	-0.162	-0.082	11.814	0.000	0.000	0.000	0.000	0.000	0.000
183	A	684	GLY	0	0.010	0.008	10.340	0.046	0.046	0.000	0.000	0.000	0.000
184	A	685	TYR	0	-0.058	-0.031	6.905	0.046	0.046	0.000	0.000	0.000	0.000
185	A	686	SER	0	0.011	0.010	10.446	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	687	PHE	0	0.006	-0.008	12.466	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	688	LYS	1	0.949	0.983	15.409	0.005	0.005	0.000	0.000	0.000	0.000
188	A	689	VAL	0	0.029	0.016	18.644	0.000	0.000	0.000	0.000	0.000	0.000
189	A	690	ILE	0	-0.036	-0.017	19.291	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	691	THR	0	0.023	0.002	23.222	0.000	0.000	0.000	0.000	0.000	0.000
191	A	692	LYS	1	0.996	0.983	26.509	0.002	0.002	0.000	0.000	0.000	0.000
192	A	693	LEU	0	-0.044	-0.008	22.358	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	694	ALA	0	-0.001	-0.010	25.042	0.000	0.000	0.000	0.000	0.000	0.000
194	A	695	GLY	0	0.118	0.056	26.520	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	696	MET	0	-0.045	-0.024	27.660	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	697	GLU	-1	-0.979	-0.992	29.750	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	698	GLU	-1	-0.967	-0.965	29.801	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	699	GLU	-1	-0.914	-0.957	28.013	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	700	ASP	-1	-0.928	-0.946	31.626	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	701	LEU	0	-0.091	-0.059	29.305	0.000	0.000	0.000	0.000	0.000	0.000
201	A	702	ALA	0	0.011	-0.008	32.612	0.001	0.001	0.000	0.000	0.000	0.000
202	A	703	PHE	0	-0.027	-0.026	33.303	0.001	0.001	0.000	0.000	0.000	0.000
203	A	704	SER	0	0.035	0.030	36.974	0.001	0.001	0.000	0.000	0.000	0.000
204	A	705	THR	0	0.028	0.017	38.567	0.001	0.001	0.000	0.000	0.000	0.000
205	A	706	LYS	1	0.903	0.928	40.927	0.000	0.000	0.000	0.000	0.000	0.000
206	A	707	GLU	-1	-0.889	-0.936	43.202	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	708	GLU	-1	-0.823	-0.915	39.581	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	709	GLN	0	-0.061	-0.044	38.012	0.002	0.002	0.000	0.000	0.000	0.000
209	A	710	GLN	0	-0.009	-0.012	40.052	0.001	0.001	0.000	0.000	0.000	0.000
210	A	711	GLN	0	0.018	0.006	41.708	0.001	0.001	0.000	0.000	0.000	0.000
211	A	712	LEU	0	-0.053	-0.012	34.869	0.001	0.001	0.000	0.000	0.000	0.000
212	A	713	LEU	0	-0.017	-0.011	39.393	0.001	0.001	0.000	0.000	0.000	0.000
213	A	714	GLN	0	0.015	0.013	40.886	0.001	0.001	0.000	0.000	0.000	0.000
214	A	715	LYS	1	0.901	0.954	37.915	0.000	0.000	0.000	0.000	0.000	0.000
215	A	716	VAL	0	-0.026	-0.021	36.584	0.001	0.001	0.000	0.000	0.000	0.000
216	A	717	LEU	0	-0.018	-0.014	39.319	0.001	0.001	0.000	0.000	0.000	0.000
217	A	718	ALA	0	-0.011	0.012	42.636	0.000	0.000	0.000	0.000	0.000	0.000
218	A	719	ALA	0	-0.005	0.026	38.759	0.000	0.000	0.000	0.000	0.000	0.000
219	A	720	THR	0	-0.017	-0.026	40.199	0.000	0.000	0.000	0.000	0.000	0.000
220	A	721	ASP	-1	-0.792	-0.936	39.020	0.013	0.013	0.000	0.000	0.000	0.000
221	A	722	LEU	0	0.026	0.018	37.486	0.001	0.001	0.000	0.000	0.000	0.000
222	A	723	ASP	-1	-0.852	-0.910	35.983	0.010	0.010	0.000	0.000	0.000	0.000
223	A	724	ALA	0	-0.057	-0.034	34.015	0.000	0.000	0.000	0.000	0.000	0.000
224	A	725	GLU	-1	-0.933	-0.968	33.073	0.019	0.019	0.000	0.000	0.000	0.000
225	A	726	GLU	-1	-0.947	-0.969	26.668	0.033	0.033	0.000	0.000	0.000	0.000
226	A	727	GLU	-1	-0.758	-0.860	26.968	0.018	0.018	0.000	0.000	0.000	0.000
227	A	728	VAL	0	-0.012	0.005	27.924	0.003	0.003	0.000	0.000	0.000	0.000
228	A	729	VAL	0	-0.007	-0.025	25.905	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	730	ALA	0	-0.010	0.013	27.694	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:502:ILE)