FMO DATABASE

FMODB ID: KGQG3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3095520.728123
FMO2-HF: Nuclear repulsion	3002362.335083
FMO2-HF: Total energy	-93158.39304
FMO2-MP2: Total energy	-93429.656186

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.
-1.8	2.096	0.06	-1.469	-2.487	0.002

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 : 0.073 / q_NPA : 0.034

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	0.846	0.940	3.319	-0.736	2.090	0.051	-1.231	-1.647	0.002
4	A	505	VAL	0	0.016	-0.007	5.273	0.456	0.581	-0.001	-0.007	-0.117	0.000
5	A	506	GLN	0	-0.011	0.028	7.565	0.143	0.143	0.000	0.000	0.000	0.000
6	A	507	CYS	0	-0.045	-0.020	11.178	0.070	0.070	0.000	0.000	0.000	0.000
7	A	508	ALA	0	0.001	-0.004	13.580	0.016	0.016	0.000	0.000	0.000	0.000
8	A	509	GLU	-1	-0.765	-0.845	17.343	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	510	VAL	0	-0.022	-0.023	20.534	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	511	TRP	0	-0.012	-0.005	23.291	0.015	0.015	0.000	0.000	0.000	0.000
11	A	512	CYS	0	0.005	0.000	26.681	0.001	0.001	0.000	0.000	0.000	0.000
12	A	513	PRO	0	0.065	0.023	29.360	0.004	0.004	0.000	0.000	0.000	0.000
13	A	514	MET	0	-0.012	0.024	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	515	SER	0	-0.009	-0.001	35.236	0.000	0.000	0.000	0.000	0.000	0.000
15	A	516	PRO	0	0.034	0.006	37.945	0.001	0.001	0.000	0.000	0.000	0.000
16	A	517	GLU	-1	-0.804	-0.882	41.248	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	518	PHE	0	0.051	0.008	36.636	0.001	0.001	0.000	0.000	0.000	0.000
18	A	519	TYR	0	-0.036	-0.015	37.565	0.001	0.001	0.000	0.000	0.000	0.000
19	A	520	ARG	1	0.884	0.927	39.841	0.052	0.052	0.000	0.000	0.000	0.000
20	A	521	GLU	-1	-0.770	-0.873	41.446	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	522	TYR	0	-0.008	0.008	35.831	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	523	VAL	0	-0.009	0.009	39.987	0.000	0.000	0.000	0.000	0.000	0.000
23	A	524	ALA	0	0.009	0.012	42.550	0.002	0.002	0.000	0.000	0.000	0.000
24	A	525	ILE	0	0.007	0.008	41.287	0.002	0.002	0.000	0.000	0.000	0.000
25	A	526	LYS	1	0.874	0.925	41.831	0.051	0.051	0.000	0.000	0.000	0.000
26	A	527	THR	0	-0.028	-0.018	41.217	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	528	LYS	1	0.846	0.903	36.091	0.050	0.050	0.000	0.000	0.000	0.000
28	A	529	LYS	1	0.889	0.922	36.326	0.043	0.043	0.000	0.000	0.000	0.000
29	A	530	ARG	1	0.785	0.888	36.844	0.065	0.065	0.000	0.000	0.000	0.000
30	A	531	ILE	0	0.007	-0.007	31.195	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	532	LEU	0	0.008	0.021	32.733	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	533	LEU	0	-0.026	0.000	34.193	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	534	TYR	0	0.005	-0.006	29.150	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	535	THR	0	-0.037	-0.016	28.236	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	536	MET	0	-0.019	0.004	29.971	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	537	ASN	0	0.009	-0.007	31.552	0.008	0.008	0.000	0.000	0.000	0.000
37	A	538	PRO	0	0.043	0.018	31.919	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	539	ASN	0	-0.030	-0.016	31.921	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	540	LYS	1	0.794	0.889	26.556	0.117	0.117	0.000	0.000	0.000	0.000
40	A	541	PHE	0	0.022	0.009	27.468	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	542	ARG	1	0.878	0.938	28.418	0.085	0.085	0.000	0.000	0.000	0.000
42	A	543	ALA	0	0.037	0.014	25.481	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	544	CYS	0	-0.045	-0.019	23.792	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	545	GLN	0	0.069	0.040	24.069	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	546	PHE	0	0.037	0.027	24.260	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	547	LEU	0	-0.018	-0.010	19.596	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	548	ILE	0	-0.020	-0.014	20.659	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	549	LYS	1	0.858	0.921	21.431	0.086	0.086	0.000	0.000	0.000	0.000
49	A	550	PHE	0	-0.034	-0.008	18.553	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	551	HIS	1	0.819	0.886	15.690	0.307	0.307	0.000	0.000	0.000	0.000
51	A	552	GLU	-1	-0.760	-0.844	18.134	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	553	ARG	1	0.855	0.914	20.461	0.143	0.143	0.000	0.000	0.000	0.000
53	A	554	ARG	1	0.846	0.895	13.018	0.359	0.359	0.000	0.000	0.000	0.000
54	A	555	ASN	0	-0.035	-0.023	16.623	0.004	0.004	0.000	0.000	0.000	0.000
55	A	556	ASP	-1	-0.796	-0.837	13.827	-0.325	-0.325	0.000	0.000	0.000	0.000
56	A	557	LYS	1	0.849	0.933	12.520	0.032	0.032	0.000	0.000	0.000	0.000
57	A	558	ILE	0	-0.010	-0.015	13.488	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	559	ILE	0	0.026	0.013	14.157	0.028	0.028	0.000	0.000	0.000	0.000
59	A	560	VAL	0	-0.006	-0.008	17.026	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	561	PHE	0	-0.025	-0.011	18.612	0.013	0.013	0.000	0.000	0.000	0.000
61	A	562	ALA	0	0.032	0.002	20.577	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	563	ASP	-1	-0.785	-0.877	24.196	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	564	ASN	0	-0.008	-0.013	25.310	0.008	0.008	0.000	0.000	0.000	0.000
64	A	565	VAL	0	0.048	0.011	28.804	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	566	PHE	0	0.007	0.011	30.281	0.001	0.001	0.000	0.000	0.000	0.000
66	A	567	ALA	0	0.057	0.002	28.929	0.000	0.000	0.000	0.000	0.000	0.000
67	A	568	LEU	0	-0.049	-0.012	24.551	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	569	LYS	1	0.898	0.955	27.882	0.042	0.042	0.000	0.000	0.000	0.000
69	A	570	GLU	-1	-0.751	-0.853	30.824	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	571	TYR	0	-0.032	-0.043	26.952	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	572	ALA	0	0.008	0.007	26.768	0.001	0.001	0.000	0.000	0.000	0.000
72	A	573	ILE	0	-0.002	-0.001	27.917	0.003	0.003	0.000	0.000	0.000	0.000
73	A	574	ARG	1	0.803	0.898	31.343	0.065	0.065	0.000	0.000	0.000	0.000
74	A	575	LEU	0	-0.028	-0.010	26.231	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	576	ASN	0	-0.039	-0.014	28.018	0.001	0.001	0.000	0.000	0.000	0.000
76	A	577	LYS	1	0.797	0.894	23.672	0.082	0.082	0.000	0.000	0.000	0.000
77	A	578	PRO	0	0.031	0.010	24.177	0.001	0.001	0.000	0.000	0.000	0.000
78	A	579	TYR	0	-0.002	-0.007	24.304	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	580	ILE	0	-0.037	-0.008	20.968	0.008	0.008	0.000	0.000	0.000	0.000
80	A	581	TYR	0	0.074	0.015	24.317	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	582	GLY	0	0.024	-0.001	26.660	0.005	0.005	0.000	0.000	0.000	0.000
82	A	583	PRO	0	-0.019	-0.025	28.672	0.004	0.004	0.000	0.000	0.000	0.000
83	A	584	THR	0	-0.016	0.032	26.073	0.001	0.001	0.000	0.000	0.000	0.000
84	A	585	SER	0	0.044	0.016	28.225	0.003	0.003	0.000	0.000	0.000	0.000
85	A	586	GLN	0	0.057	0.000	25.569	0.000	0.000	0.000	0.000	0.000	0.000
86	A	587	GLY	0	0.016	0.019	26.333	0.003	0.003	0.000	0.000	0.000	0.000
87	A	588	GLU	-1	-0.811	-0.890	27.268	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	589	ARG	1	0.862	0.921	22.817	0.023	0.023	0.000	0.000	0.000	0.000
89	A	590	MET	0	0.026	0.035	20.287	0.002	0.002	0.000	0.000	0.000	0.000
90	A	591	GLN	0	0.024	0.015	22.694	0.006	0.006	0.000	0.000	0.000	0.000
91	A	592	ILE	0	0.023	0.018	21.912	0.001	0.001	0.000	0.000	0.000	0.000
92	A	593	LEU	0	-0.014	-0.006	17.753	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	594	GLN	0	-0.002	-0.030	18.616	0.013	0.013	0.000	0.000	0.000	0.000
94	A	595	ASN	0	-0.022	-0.010	20.221	0.005	0.005	0.000	0.000	0.000	0.000
95	A	596	PHE	0	0.009	0.014	14.271	0.003	0.003	0.000	0.000	0.000	0.000
96	A	597	LYS	1	0.841	0.936	14.774	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	598	HIS	0	0.012	-0.009	16.310	0.010	0.010	0.000	0.000	0.000	0.000
98	A	599	ASN	0	0.014	0.002	18.992	0.002	0.002	0.000	0.000	0.000	0.000
99	A	600	PRO	0	0.001	-0.011	19.938	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	601	LYS	1	0.893	0.955	21.078	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	602	ILE	0	-0.024	-0.010	21.902	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	603	ASN	0	0.018	0.005	17.850	0.014	0.014	0.000	0.000	0.000	0.000
103	A	604	THR	0	0.018	-0.020	17.632	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	605	ILE	0	-0.037	-0.006	18.103	0.014	0.014	0.000	0.000	0.000	0.000
105	A	606	PHE	0	0.030	0.006	20.197	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	607	ILE	0	-0.025	-0.019	17.663	0.012	0.012	0.000	0.000	0.000	0.000
107	A	608	SER	0	0.020	-0.011	21.722	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	609	LYS	1	0.844	0.901	21.966	0.092	0.092	0.000	0.000	0.000	0.000
109	A	610	VAL	0	-0.026	-0.005	22.184	0.000	0.000	0.000	0.000	0.000	0.000
110	A	611	GLY	0	-0.010	0.006	18.966	0.007	0.007	0.000	0.000	0.000	0.000
111	A	612	ASP	-1	-0.899	-0.946	17.056	-0.122	-0.122	0.000	0.000	0.000	0.000
112	A	613	THR	0	-0.009	-0.005	17.321	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	614	SER	0	0.039	0.009	19.229	0.001	0.001	0.000	0.000	0.000	0.000
114	A	615	PHE	0	0.051	0.035	18.386	0.006	0.006	0.000	0.000	0.000	0.000
115	A	616	ASP	-1	-0.824	-0.911	15.302	0.018	0.018	0.000	0.000	0.000	0.000
116	A	617	LEU	0	-0.076	-0.033	13.957	0.003	0.003	0.000	0.000	0.000	0.000
117	A	618	PRO	0	-0.014	0.006	12.974	0.008	0.008	0.000	0.000	0.000	0.000
118	A	619	GLU	-1	-0.815	-0.899	7.121	0.241	0.241	0.000	0.000	0.000	0.000
119	A	620	ALA	0	-0.033	-0.020	9.700	0.009	0.009	0.000	0.000	0.000	0.000
120	A	621	ASN	0	-0.018	-0.018	8.236	0.025	0.025	0.000	0.000	0.000	0.000
121	A	622	VAL	0	0.003	-0.001	10.268	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	623	LEU	0	0.001	0.017	13.104	0.050	0.050	0.000	0.000	0.000	0.000
123	A	624	ILE	0	0.003	-0.004	14.694	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	625	GLN	0	-0.001	-0.015	17.548	0.027	0.027	0.000	0.000	0.000	0.000
125	A	626	ILE	0	0.035	0.021	20.111	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	627	SER	0	-0.013	-0.019	23.523	0.005	0.005	0.000	0.000	0.000	0.000
127	A	628	SER	0	-0.011	0.008	23.098	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	629	HIS	1	0.877	0.927	24.845	0.115	0.115	0.000	0.000	0.000	0.000
129	A	630	GLY	0	0.052	0.034	25.697	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	631	GLY	0	0.057	0.009	25.768	0.005	0.005	0.000	0.000	0.000	0.000
131	A	632	SER	0	-0.035	0.005	21.629	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	633	ARG	1	0.882	0.916	19.082	0.154	0.154	0.000	0.000	0.000	0.000
133	A	634	ARG	1	0.907	0.947	15.634	0.177	0.177	0.000	0.000	0.000	0.000
134	A	635	GLN	0	-0.003	0.003	16.350	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	636	GLU	-1	-0.771	-0.837	16.368	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	637	ALA	0	0.026	0.013	12.964	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	638	GLN	0	-0.016	0.002	11.635	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	639	ARG	1	0.820	0.892	12.175	0.166	0.166	0.000	0.000	0.000	0.000
139	A	640	LEU	0	-0.017	-0.004	8.573	0.008	0.008	0.000	0.000	0.000	0.000
140	A	641	GLY	0	0.022	0.013	7.516	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	642	ARG	1	0.851	0.919	7.556	0.108	0.108	0.000	0.000	0.000	0.000
142	A	643	VAL	0	0.006	0.023	9.007	0.048	0.048	0.000	0.000	0.000	0.000
143	A	644	LEU	0	-0.026	-0.002	7.425	0.042	0.042	0.000	0.000	0.000	0.000
144	A	645	ARG	1	0.761	0.851	3.836	-0.309	0.018	0.003	-0.041	-0.289	0.000
145	A	646	ALA	0	0.007	0.013	3.648	-0.599	-0.139	0.009	-0.165	-0.303	0.000
146	A	647	LYS	1	0.829	0.902	5.342	0.572	0.694	-0.001	-0.005	-0.116	0.000
147	A	648	LYS	1	0.949	0.992	8.269	-0.546	-0.546	0.000	0.000	0.000	0.000
148	A	649	GLY	0	0.029	0.009	9.297	0.013	0.013	0.000	0.000	0.000	0.000
149	A	650	MET	0	-0.046	-0.008	8.977	0.065	0.065	0.000	0.000	0.000	0.000
150	A	651	VAL	0	0.018	-0.002	5.221	-0.414	-0.414	0.000	0.000	0.000	0.000
151	A	652	ALA	0	0.005	0.000	6.804	-0.241	-0.241	0.000	0.000	0.000	0.000
152	A	653	GLU	-1	-0.873	-0.935	9.640	-0.506	-0.506	0.000	0.000	0.000	0.000
153	A	654	GLU	-1	-0.894	-0.942	8.632	-0.837	-0.837	0.000	0.000	0.000	0.000
154	A	655	TYR	0	-0.011	-0.008	8.522	-0.283	-0.283	0.000	0.000	0.000	0.000
155	A	656	ASN	0	-0.013	-0.008	4.118	0.035	0.071	-0.001	-0.020	-0.015	0.000
156	A	657	ALA	0	0.032	0.023	7.213	0.168	0.168	0.000	0.000	0.000	0.000
157	A	658	PHE	0	-0.013	-0.008	9.200	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	659	PHE	0	0.029	0.006	11.966	0.062	0.062	0.000	0.000	0.000	0.000
159	A	660	TYR	0	0.058	0.033	13.624	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	661	SER	0	0.008	0.008	17.409	0.017	0.017	0.000	0.000	0.000	0.000
161	A	662	LEU	0	-0.014	-0.001	20.122	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	663	VAL	0	-0.027	-0.011	23.652	0.009	0.009	0.000	0.000	0.000	0.000
163	A	664	SER	0	-0.012	-0.029	26.305	0.000	0.000	0.000	0.000	0.000	0.000
164	A	665	GLN	0	-0.019	-0.027	30.080	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	666	ASP	-1	-0.874	-0.938	31.629	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	667	THR	0	-0.019	-0.016	31.991	0.006	0.006	0.000	0.000	0.000	0.000
167	A	668	GLN	0	0.025	0.006	32.131	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	669	GLU	-1	-0.781	-0.870	26.980	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	670	MET	0	0.065	0.039	27.374	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	671	ALA	0	-0.029	-0.002	27.936	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	672	TYR	0	-0.104	-0.049	24.764	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	673	SER	0	0.027	0.003	23.361	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	674	THR	0	0.015	0.004	22.546	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	675	LYS	1	0.904	0.954	22.962	0.117	0.117	0.000	0.000	0.000	0.000
175	A	676	ARG	1	0.794	0.845	18.145	0.192	0.192	0.000	0.000	0.000	0.000
176	A	677	GLN	0	0.024	0.018	18.226	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	678	ARG	1	0.858	0.910	18.014	0.152	0.152	0.000	0.000	0.000	0.000
178	A	679	PHE	0	0.008	0.012	16.079	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	680	LEU	0	-0.008	-0.005	12.948	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	681	VAL	0	0.014	0.017	13.357	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	682	ASP	-1	-0.833	-0.900	14.738	-0.220	-0.220	0.000	0.000	0.000	0.000
182	A	683	GLN	0	-0.041	-0.029	12.119	0.041	0.041	0.000	0.000	0.000	0.000
183	A	684	GLY	0	0.012	0.021	10.695	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	685	TYR	0	-0.043	-0.027	7.175	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	686	SER	0	0.014	0.004	10.072	0.121	0.121	0.000	0.000	0.000	0.000
186	A	687	PHE	0	0.028	-0.006	12.063	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	688	LYS	1	0.904	0.949	15.144	0.420	0.420	0.000	0.000	0.000	0.000
188	A	689	VAL	0	0.010	0.004	18.561	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	690	ILE	0	-0.024	-0.007	19.535	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	691	THR	0	0.032	0.011	23.486	0.004	0.004	0.000	0.000	0.000	0.000
191	A	692	LYS	1	0.975	0.979	26.557	0.126	0.126	0.000	0.000	0.000	0.000
192	A	693	LEU	0	-0.028	0.000	22.178	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	694	ALA	0	-0.005	-0.012	24.680	0.013	0.013	0.000	0.000	0.000	0.000
194	A	695	GLY	0	0.135	0.062	26.036	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	696	MET	0	-0.111	-0.043	27.749	0.002	0.002	0.000	0.000	0.000	0.000
196	A	697	GLU	-1	-0.866	-0.950	29.658	-0.098	-0.098	0.000	0.000	0.000	0.000
197	A	698	GLU	-1	-0.948	-0.959	29.838	-0.111	-0.111	0.000	0.000	0.000	0.000
198	A	699	GLU	-1	-0.841	-0.903	27.657	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	700	ASP	-1	-0.923	-0.942	31.510	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	701	LEU	0	-0.055	-0.026	28.855	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	702	ALA	0	0.037	0.011	32.727	0.004	0.004	0.000	0.000	0.000	0.000
202	A	703	PHE	0	-0.060	-0.047	33.436	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	704	SER	0	-0.011	0.005	37.012	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	705	THR	0	0.000	-0.015	38.765	0.002	0.002	0.000	0.000	0.000	0.000
205	A	706	LYS	1	0.834	0.869	40.464	0.062	0.062	0.000	0.000	0.000	0.000
206	A	707	GLU	-1	-0.834	-0.899	43.305	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	708	GLU	-1	-0.722	-0.826	38.549	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	709	GLN	0	-0.013	-0.010	37.963	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	710	GLN	0	0.029	0.002	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	711	GLN	0	-0.050	-0.036	41.872	0.000	0.000	0.000	0.000	0.000	0.000
211	A	712	LEU	0	-0.055	-0.014	34.914	0.001	0.001	0.000	0.000	0.000	0.000
212	A	713	LEU	0	-0.024	-0.011	39.428	0.000	0.000	0.000	0.000	0.000	0.000
213	A	714	GLN	0	0.035	0.019	41.016	0.000	0.000	0.000	0.000	0.000	0.000
214	A	715	LYS	1	0.882	0.938	37.686	0.051	0.051	0.000	0.000	0.000	0.000
215	A	716	VAL	0	-0.037	-0.027	36.803	0.000	0.000	0.000	0.000	0.000	0.000
216	A	717	LEU	0	-0.007	-0.011	39.514	0.000	0.000	0.000	0.000	0.000	0.000
217	A	718	ALA	0	-0.009	0.010	43.046	0.002	0.002	0.000	0.000	0.000	0.000
218	A	719	ALA	0	-0.019	0.019	38.911	0.002	0.002	0.000	0.000	0.000	0.000
219	A	720	THR	0	-0.013	-0.044	40.362	0.001	0.001	0.000	0.000	0.000	0.000
220	A	721	ASP	-1	-0.791	-0.911	39.155	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	722	LEU	0	0.029	0.016	37.629	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	723	ASP	-1	-0.827	-0.876	36.160	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	724	ALA	0	-0.030	-0.002	34.157	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	725	GLU	-1	-0.804	-0.873	32.999	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	726	GLU	-1	-0.821	-0.918	25.587	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	727	GLU	-1	-0.751	-0.864	26.093	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	728	VAL	0	-0.027	-0.001	27.874	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	729	VAL	0	-0.012	-0.018	25.704	0.004	0.004	0.000	0.000	0.000	0.000
229	A	730	ALA	0	0.011	0.018	27.691	-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)