FMO DATABASE

FMODB ID: QV5VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3088549.004517
FMO2-HF: Nuclear repulsion	2995391.236469
FMO2-HF: Total energy	-93157.768048
FMO2-MP2: Total energy	-93429.131636

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.
-2.989	1.716	0.228	-2.097	-2.834	0.001

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 : 0.065 / q_NPA : 0.030

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	0.879	0.939	2.934	-2.330	1.506	0.221	-1.902	-2.154	0.001
4	A	505	VAL	0	0.023	-0.002	5.524	0.468	0.468	0.000	0.000	0.000	0.000
5	A	506	GLN	0	0.005	0.037	7.996	0.143	0.143	0.000	0.000	0.000	0.000
6	A	507	CYS	0	-0.033	-0.010	11.211	0.060	0.060	0.000	0.000	0.000	0.000
7	A	508	ALA	0	0.007	-0.003	13.691	0.015	0.015	0.000	0.000	0.000	0.000
8	A	509	GLU	-1	-0.761	-0.836	17.413	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	510	VAL	0	-0.021	-0.014	20.632	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	511	TRP	0	-0.024	-0.018	23.295	0.014	0.014	0.000	0.000	0.000	0.000
11	A	512	CYS	0	0.003	0.005	26.694	0.001	0.001	0.000	0.000	0.000	0.000
12	A	513	PRO	0	0.070	0.033	29.481	0.004	0.004	0.000	0.000	0.000	0.000
13	A	514	MET	0	-0.013	0.033	33.187	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	515	SER	0	0.002	0.007	35.331	0.000	0.000	0.000	0.000	0.000	0.000
15	A	516	PRO	0	0.052	0.023	38.012	0.001	0.001	0.000	0.000	0.000	0.000
16	A	517	GLU	-1	-0.789	-0.887	41.240	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	518	PHE	0	0.032	0.000	36.779	0.001	0.001	0.000	0.000	0.000	0.000
18	A	519	TYR	0	-0.048	-0.027	37.745	0.002	0.002	0.000	0.000	0.000	0.000
19	A	520	ARG	1	0.884	0.923	39.704	0.048	0.048	0.000	0.000	0.000	0.000
20	A	521	GLU	-1	-0.795	-0.879	41.661	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	522	TYR	0	-0.010	0.003	35.791	0.000	0.000	0.000	0.000	0.000	0.000
22	A	523	VAL	0	-0.004	0.017	39.953	0.000	0.000	0.000	0.000	0.000	0.000
23	A	524	ALA	0	0.021	0.017	42.241	0.001	0.001	0.000	0.000	0.000	0.000
24	A	525	ILE	0	0.014	0.021	41.527	0.002	0.002	0.000	0.000	0.000	0.000
25	A	526	LYS	1	0.876	0.922	41.842	0.047	0.047	0.000	0.000	0.000	0.000
26	A	527	THR	0	-0.023	-0.012	41.354	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	528	LYS	1	0.869	0.912	35.866	0.046	0.046	0.000	0.000	0.000	0.000
28	A	529	LYS	1	0.923	0.950	36.349	0.039	0.039	0.000	0.000	0.000	0.000
29	A	530	ARG	1	0.791	0.887	36.936	0.059	0.059	0.000	0.000	0.000	0.000
30	A	531	ILE	0	0.008	-0.010	31.398	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	532	LEU	0	0.020	0.024	32.796	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	533	LEU	0	-0.027	0.001	34.336	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	534	TYR	0	-0.019	-0.026	29.275	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	535	THR	0	-0.034	-0.013	28.483	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	536	MET	0	-0.017	0.000	30.113	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	537	ASN	0	-0.017	-0.002	31.788	0.005	0.005	0.000	0.000	0.000	0.000
37	A	538	PRO	0	0.081	0.028	32.038	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	539	ASN	0	-0.037	-0.029	32.062	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	540	LYS	1	0.777	0.883	26.617	0.107	0.107	0.000	0.000	0.000	0.000
40	A	541	PHE	0	0.020	0.003	27.658	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	542	ARG	1	0.927	0.962	28.466	0.080	0.080	0.000	0.000	0.000	0.000
42	A	543	ALA	0	0.043	0.027	25.661	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	544	CYS	0	-0.038	-0.017	23.845	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	545	GLN	0	0.071	0.040	24.160	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	546	PHE	0	0.022	0.016	24.222	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	547	LEU	0	-0.020	-0.015	19.984	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	548	ILE	0	-0.012	-0.005	20.887	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	549	LYS	1	0.850	0.928	21.670	0.086	0.086	0.000	0.000	0.000	0.000
49	A	550	PHE	0	-0.017	-0.004	18.654	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	551	HIS	1	0.816	0.874	15.816	0.290	0.290	0.000	0.000	0.000	0.000
51	A	552	GLU	-1	-0.749	-0.835	18.256	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	553	ARG	1	0.866	0.934	20.375	0.140	0.140	0.000	0.000	0.000	0.000
53	A	554	ARG	1	0.826	0.907	13.620	0.348	0.348	0.000	0.000	0.000	0.000
54	A	555	ASN	0	-0.013	-0.008	16.473	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	556	ASP	-1	-0.804	-0.847	13.969	-0.314	-0.314	0.000	0.000	0.000	0.000
56	A	557	LYS	1	0.845	0.933	12.933	0.037	0.037	0.000	0.000	0.000	0.000
57	A	558	ILE	0	-0.017	-0.021	13.906	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	559	ILE	0	0.028	0.015	14.169	0.026	0.026	0.000	0.000	0.000	0.000
59	A	560	VAL	0	-0.009	-0.006	17.244	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	561	PHE	0	-0.011	-0.003	18.610	0.014	0.014	0.000	0.000	0.000	0.000
61	A	562	ALA	0	0.013	-0.005	20.526	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	563	ASP	-1	-0.805	-0.897	24.155	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	564	ASN	0	0.005	-0.008	25.428	0.007	0.007	0.000	0.000	0.000	0.000
64	A	565	VAL	0	0.058	0.018	28.890	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	566	PHE	0	0.019	0.018	30.421	0.001	0.001	0.000	0.000	0.000	0.000
66	A	567	ALA	0	0.048	-0.001	28.942	0.000	0.000	0.000	0.000	0.000	0.000
67	A	568	LEU	0	-0.057	-0.020	24.873	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	569	LYS	1	0.924	0.961	28.091	0.037	0.037	0.000	0.000	0.000	0.000
69	A	570	GLU	-1	-0.752	-0.842	31.020	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	571	TYR	0	-0.021	-0.051	26.870	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	572	ALA	0	0.002	0.018	27.014	0.000	0.000	0.000	0.000	0.000	0.000
72	A	573	ILE	0	-0.005	-0.003	28.290	0.002	0.002	0.000	0.000	0.000	0.000
73	A	574	ARG	1	0.806	0.904	31.721	0.060	0.060	0.000	0.000	0.000	0.000
74	A	575	LEU	0	-0.045	-0.016	26.466	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	576	ASN	0	-0.027	-0.004	28.420	0.001	0.001	0.000	0.000	0.000	0.000
76	A	577	LYS	1	0.784	0.883	23.693	0.078	0.078	0.000	0.000	0.000	0.000
77	A	578	PRO	0	0.027	0.014	24.036	0.002	0.002	0.000	0.000	0.000	0.000
78	A	579	TYR	0	0.008	-0.006	24.491	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	580	ILE	0	-0.030	-0.006	21.218	0.007	0.007	0.000	0.000	0.000	0.000
80	A	581	TYR	0	0.051	-0.003	24.593	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	582	GLY	0	0.014	-0.003	26.552	0.005	0.005	0.000	0.000	0.000	0.000
82	A	583	PRO	0	-0.016	-0.020	28.434	0.004	0.004	0.000	0.000	0.000	0.000
83	A	584	THR	0	-0.016	0.033	26.395	0.001	0.001	0.000	0.000	0.000	0.000
84	A	585	SER	0	0.065	0.043	28.466	0.003	0.003	0.000	0.000	0.000	0.000
85	A	586	GLN	0	0.064	0.001	25.362	0.000	0.000	0.000	0.000	0.000	0.000
86	A	587	GLY	0	0.025	0.022	26.292	0.002	0.002	0.000	0.000	0.000	0.000
87	A	588	GLU	-1	-0.881	-0.949	27.250	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	589	ARG	1	0.874	0.928	22.641	0.017	0.017	0.000	0.000	0.000	0.000
89	A	590	MET	0	0.035	0.031	20.420	0.002	0.002	0.000	0.000	0.000	0.000
90	A	591	GLN	0	0.025	0.019	22.777	0.005	0.005	0.000	0.000	0.000	0.000
91	A	592	ILE	0	0.035	0.024	21.848	0.001	0.001	0.000	0.000	0.000	0.000
92	A	593	LEU	0	-0.015	-0.004	17.668	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	594	GLN	0	0.002	-0.023	18.612	0.010	0.010	0.000	0.000	0.000	0.000
94	A	595	ASN	0	-0.016	-0.018	20.123	0.003	0.003	0.000	0.000	0.000	0.000
95	A	596	PHE	0	0.008	0.014	14.399	0.002	0.002	0.000	0.000	0.000	0.000
96	A	597	LYS	1	0.871	0.949	14.193	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	598	HIS	0	0.000	-0.003	16.247	0.010	0.010	0.000	0.000	0.000	0.000
98	A	599	ASN	0	-0.007	0.000	18.948	0.001	0.001	0.000	0.000	0.000	0.000
99	A	600	PRO	0	0.028	0.005	19.948	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	601	LYS	1	0.906	0.957	21.000	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	602	ILE	0	-0.048	-0.015	21.791	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	603	ASN	0	0.026	0.009	17.891	0.014	0.014	0.000	0.000	0.000	0.000
103	A	604	THR	0	0.029	-0.017	18.016	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	605	ILE	0	-0.043	-0.013	17.985	0.013	0.013	0.000	0.000	0.000	0.000
105	A	606	PHE	0	0.015	0.005	20.330	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	607	ILE	0	-0.023	-0.016	17.790	0.011	0.011	0.000	0.000	0.000	0.000
107	A	608	SER	0	0.015	-0.040	21.862	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	609	LYS	1	0.872	0.917	21.955	0.080	0.080	0.000	0.000	0.000	0.000
109	A	610	VAL	0	-0.021	0.004	22.679	0.002	0.002	0.000	0.000	0.000	0.000
110	A	611	GLY	0	-0.021	-0.001	19.193	0.007	0.007	0.000	0.000	0.000	0.000
111	A	612	ASP	-1	-0.910	-0.944	16.993	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	613	THR	0	-0.001	-0.004	17.234	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	614	SER	0	0.042	0.005	18.857	0.000	0.000	0.000	0.000	0.000	0.000
114	A	615	PHE	0	0.029	0.031	18.207	0.005	0.005	0.000	0.000	0.000	0.000
115	A	616	ASP	-1	-0.875	-0.959	14.961	0.025	0.025	0.000	0.000	0.000	0.000
116	A	617	LEU	0	-0.059	-0.020	13.383	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	618	PRO	0	-0.008	0.012	12.944	0.017	0.017	0.000	0.000	0.000	0.000
118	A	619	GLU	-1	-0.823	-0.914	7.110	0.221	0.221	0.000	0.000	0.000	0.000
119	A	620	ALA	0	-0.027	-0.019	9.887	0.001	0.001	0.000	0.000	0.000	0.000
120	A	621	ASN	0	-0.010	-0.005	8.487	0.019	0.019	0.000	0.000	0.000	0.000
121	A	622	VAL	0	0.005	-0.002	10.559	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	623	LEU	0	-0.007	0.011	13.027	0.045	0.045	0.000	0.000	0.000	0.000
123	A	624	ILE	0	-0.012	-0.009	14.668	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	625	GLN	0	-0.001	-0.009	17.589	0.024	0.024	0.000	0.000	0.000	0.000
125	A	626	ILE	0	0.034	0.021	20.104	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	627	SER	0	0.016	-0.005	23.519	0.003	0.003	0.000	0.000	0.000	0.000
127	A	628	SER	0	-0.034	0.010	22.998	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	629	HIS	1	0.871	0.925	24.607	0.103	0.103	0.000	0.000	0.000	0.000
129	A	630	GLY	0	0.024	0.048	25.440	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	631	GLY	0	0.124	0.014	25.781	0.006	0.006	0.000	0.000	0.000	0.000
131	A	632	SER	0	-0.103	-0.035	21.525	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	633	ARG	1	0.904	0.937	19.229	0.139	0.139	0.000	0.000	0.000	0.000
133	A	634	ARG	1	0.939	0.963	15.689	0.150	0.150	0.000	0.000	0.000	0.000
134	A	635	GLN	0	-0.015	-0.009	16.556	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	636	GLU	-1	-0.771	-0.841	16.344	-0.184	-0.184	0.000	0.000	0.000	0.000
136	A	637	ALA	0	0.014	0.013	12.813	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	638	GLN	0	-0.001	0.009	11.642	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	639	ARG	1	0.829	0.903	11.759	0.145	0.145	0.000	0.000	0.000	0.000
139	A	640	LEU	0	0.002	-0.001	8.903	0.012	0.012	0.000	0.000	0.000	0.000
140	A	641	GLY	0	0.013	0.005	7.565	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	642	ARG	1	0.881	0.942	7.144	0.100	0.100	0.000	0.000	0.000	0.000
142	A	643	VAL	0	-0.014	0.006	8.916	0.051	0.051	0.000	0.000	0.000	0.000
143	A	644	LEU	0	-0.028	-0.004	7.577	0.039	0.039	0.000	0.000	0.000	0.000
144	A	645	ARG	1	0.788	0.887	3.748	-0.334	-0.031	0.003	-0.035	-0.271	0.000
145	A	646	ALA	0	-0.001	-0.004	3.791	-0.602	-0.220	0.006	-0.130	-0.258	0.000
146	A	647	LYS	1	0.823	0.910	5.311	0.477	0.591	-0.001	-0.004	-0.109	0.000
147	A	648	LYS	1	0.902	0.984	8.110	-0.512	-0.512	0.000	0.000	0.000	0.000
148	A	649	GLY	0	0.059	-0.005	9.426	0.038	0.038	0.000	0.000	0.000	0.000
149	A	650	MET	0	-0.030	-0.011	8.942	0.085	0.085	0.000	0.000	0.000	0.000
150	A	651	VAL	0	0.009	-0.006	5.437	-0.261	-0.261	0.000	0.000	0.000	0.000
151	A	652	ALA	0	0.004	0.006	7.390	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	653	GLU	-1	-0.904	-0.942	9.919	-0.483	-0.483	0.000	0.000	0.000	0.000
153	A	654	GLU	-1	-0.898	-0.946	8.632	-0.814	-0.814	0.000	0.000	0.000	0.000
154	A	655	TYR	0	-0.010	-0.009	8.835	-0.289	-0.289	0.000	0.000	0.000	0.000
155	A	656	ASN	0	0.006	0.002	4.343	0.291	0.361	-0.001	-0.026	-0.042	0.000
156	A	657	ALA	0	0.036	0.016	7.614	0.168	0.168	0.000	0.000	0.000	0.000
157	A	658	PHE	0	-0.031	-0.015	9.605	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	659	PHE	0	0.045	0.028	12.218	0.056	0.056	0.000	0.000	0.000	0.000
159	A	660	TYR	0	0.048	0.027	13.799	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	661	SER	0	0.011	0.010	17.546	0.019	0.019	0.000	0.000	0.000	0.000
161	A	662	LEU	0	-0.019	-0.007	20.047	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	663	VAL	0	-0.026	-0.012	23.589	0.008	0.008	0.000	0.000	0.000	0.000
163	A	664	SER	0	-0.004	-0.021	26.191	0.000	0.000	0.000	0.000	0.000	0.000
164	A	665	GLN	0	-0.004	-0.020	29.949	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	666	ASP	-1	-0.892	-0.945	31.721	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	667	THR	0	-0.008	-0.023	31.708	0.006	0.006	0.000	0.000	0.000	0.000
167	A	668	GLN	0	0.015	0.001	31.871	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	669	GLU	-1	-0.784	-0.883	26.723	-0.118	-0.118	0.000	0.000	0.000	0.000
169	A	670	MET	0	0.070	0.046	27.200	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	671	ALA	0	0.005	0.021	27.507	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	672	TYR	0	-0.105	-0.048	24.661	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	673	SER	0	0.031	-0.013	23.172	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	674	THR	0	0.013	0.009	22.624	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	675	LYS	1	0.892	0.943	23.002	0.105	0.105	0.000	0.000	0.000	0.000
175	A	676	ARG	1	0.812	0.858	17.933	0.180	0.180	0.000	0.000	0.000	0.000
176	A	677	GLN	0	0.011	0.025	18.220	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	678	ARG	1	0.958	0.975	18.059	0.126	0.126	0.000	0.000	0.000	0.000
178	A	679	PHE	0	0.003	0.002	16.038	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	680	LEU	0	0.008	-0.008	12.931	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	681	VAL	0	0.007	0.016	13.206	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	682	ASP	-1	-0.888	-0.932	14.261	-0.225	-0.225	0.000	0.000	0.000	0.000
182	A	683	GLN	0	-0.096	-0.056	11.809	0.042	0.042	0.000	0.000	0.000	0.000
183	A	684	GLY	0	-0.001	0.005	10.391	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	685	TYR	0	-0.058	-0.032	7.049	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	686	SER	0	0.018	0.003	10.552	0.119	0.119	0.000	0.000	0.000	0.000
186	A	687	PHE	0	0.022	-0.010	12.579	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	688	LYS	1	0.888	0.940	15.544	0.389	0.389	0.000	0.000	0.000	0.000
188	A	689	VAL	0	0.024	0.015	18.783	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	690	ILE	0	-0.022	-0.012	19.431	0.000	0.000	0.000	0.000	0.000	0.000
190	A	691	THR	0	0.023	0.001	23.379	0.006	0.006	0.000	0.000	0.000	0.000
191	A	692	LYS	1	0.986	0.981	26.656	0.119	0.119	0.000	0.000	0.000	0.000
192	A	693	LEU	0	-0.042	-0.008	22.604	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	694	ALA	0	0.001	-0.009	25.162	0.011	0.011	0.000	0.000	0.000	0.000
194	A	695	GLY	0	0.129	0.063	26.667	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	696	MET	0	-0.073	-0.038	27.973	0.000	0.000	0.000	0.000	0.000	0.000
196	A	697	GLU	-1	-0.962	-0.987	29.910	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	698	GLU	-1	-0.949	-0.959	30.151	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	699	GLU	-1	-0.853	-0.917	27.750	-0.101	-0.101	0.000	0.000	0.000	0.000
199	A	700	ASP	-1	-0.915	-0.940	31.612	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	701	LEU	0	-0.063	-0.034	29.186	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	702	ALA	0	0.041	0.007	32.666	0.004	0.004	0.000	0.000	0.000	0.000
202	A	703	PHE	0	-0.035	-0.026	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	704	SER	0	0.005	0.022	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	705	THR	0	0.005	-0.023	38.657	0.001	0.001	0.000	0.000	0.000	0.000
205	A	706	LYS	1	0.845	0.883	40.716	0.058	0.058	0.000	0.000	0.000	0.000
206	A	707	GLU	-1	-0.846	-0.920	43.296	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	708	GLU	-1	-0.731	-0.841	38.862	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	709	GLN	0	-0.042	-0.039	38.029	0.000	0.000	0.000	0.000	0.000	0.000
209	A	710	GLN	0	-0.008	-0.008	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	711	GLN	0	-0.024	-0.013	41.918	0.000	0.000	0.000	0.000	0.000	0.000
211	A	712	LEU	0	-0.052	-0.012	34.949	0.001	0.001	0.000	0.000	0.000	0.000
212	A	713	LEU	0	-0.019	-0.014	39.490	0.000	0.000	0.000	0.000	0.000	0.000
213	A	714	GLN	0	0.019	0.015	40.982	0.000	0.000	0.000	0.000	0.000	0.000
214	A	715	LYS	1	0.884	0.934	37.765	0.047	0.047	0.000	0.000	0.000	0.000
215	A	716	VAL	0	-0.033	-0.024	36.689	0.000	0.000	0.000	0.000	0.000	0.000
216	A	717	LEU	0	-0.009	-0.012	39.415	0.001	0.001	0.000	0.000	0.000	0.000
217	A	718	ALA	0	-0.021	0.005	42.732	0.002	0.002	0.000	0.000	0.000	0.000
218	A	719	ALA	0	-0.013	0.025	38.807	0.002	0.002	0.000	0.000	0.000	0.000
219	A	720	THR	0	-0.012	-0.040	40.307	0.001	0.001	0.000	0.000	0.000	0.000
220	A	721	ASP	-1	-0.784	-0.916	39.113	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	722	LEU	0	0.040	0.025	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	723	ASP	-1	-0.827	-0.883	36.073	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	724	ALA	0	-0.035	-0.010	34.113	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	725	GLU	-1	-0.893	-0.914	33.163	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	726	GLU	-1	-0.835	-0.914	25.813	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	727	GLU	-1	-0.736	-0.851	26.668	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	728	VAL	0	-0.011	0.001	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	729	VAL	0	-0.015	-0.025	25.578	0.003	0.003	0.000	0.000	0.000	0.000
229	A	730	ALA	0	0.011	0.021	27.765	-0.001	-0.001	0.000	0.000	0.000	0.000

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